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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:51:40 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0041986

Secondary Accession Numbers

HMDB41986

Metabolite Identification

Common Name

Pibutidine

Description

Pibutidine belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl). Based on a literature review a small amount of articles have been published on Pibutidine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09131211512D          

 28 30  0  0  0  0            999 V2000
   10.5078    8.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2223    7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2223    7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078    6.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    3.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  2  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 11  1  0  0  0  0
 26 15  1  0  0  0  0
 27  2  1  0  0  0  0
 28  5  1  0  0  0  0
M  END

HMDB0041986
     RDKit          3D
Pibutidine
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.8598   -1.5197   -1.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250   -0.2960   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.1097   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -0.5291   -0.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -1.0383    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    0.1044    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.4971    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -0.1759    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.6562    1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.0750    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.7870    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.2065    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    0.9413    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    0.9125   -0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    1.6224   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    0.7780   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -0.5220   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -1.2387   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.3249   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.1191    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.8070    1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.2099    1.9390 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    1.4061   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    2.5283   -0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    0.9971   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    1.6037   -1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516   -1.7176   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628   -2.2629   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -0.6248   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.6993    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -1.7256    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.6457    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.3906    2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -1.1389    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.4333    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.8266    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.6207    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.0226    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    2.5740   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    1.8109   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    1.3143   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521    0.6316    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.3865   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068   -1.1854   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421   -1.9507   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.8655   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -0.0889   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8289   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.6287    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.8661    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 21 22  2  0
  3 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25  2  1  0
 22 10  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
M  END


  Mrv0541 09131211512D          

 28 30  0  0  0  0            999 V2000
   10.5078    8.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2223    7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2223    7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078    6.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    3.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  2  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 11  1  0  0  0  0
 26 15  1  0  0  0  0
 27  2  1  0  0  0  0
 28  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041986

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CNC1=C(N)C(=O)C1=O)=C(/[H])COC1=NC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/b5-2-

> <INCHI_KEY>
XMDYZASWLGWIPL-DJWKRKHSSA-N

> <FORMULA>
C19H24N4O3

> <MOLECULAR_WEIGHT>
356.4189

> <EXACT_MASS>
356.184840654

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.741676679610414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-{[(2Z)-4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]amino}cyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.2619930643333346

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.284786544249405

> <JCHEM_POLAR_SURFACE_AREA>
97.55

> <JCHEM_REFRACTIVITY>
102.59689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-{[(2Z)-4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]amino}cyclobut-3-ene-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041986
     RDKit          3D
Pibutidine
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.8598   -1.5197   -1.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250   -0.2960   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.1097   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -0.5291   -0.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -1.0383    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    0.1044    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.4971    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -0.1759    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.6562    1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.0750    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.7870    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.2065    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    0.9413    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    0.9125   -0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    1.6224   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    0.7780   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -0.5220   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -1.2387   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.3249   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.1191    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.8070    1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.2099    1.9390 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    1.4061   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    2.5283   -0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    0.9971   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    1.6037   -1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516   -1.7176   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628   -2.2629   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -0.6248   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.6993    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -1.7256    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.6457    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.3906    2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -1.1389    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.4333    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.8266    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.6207    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.0226    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    2.5740   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    1.8109   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    1.3143   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521    0.6316    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.3865   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068   -1.1854   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421   -1.9507   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.8655   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -0.0889   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8289   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.6287    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.8661    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 21 22  2  0
  3 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25  2  1  0
 22 10  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      19.615  15.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.280   3.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.281  14.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.948  14.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.614   3.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.947  10.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.946   3.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.614  10.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.281  13.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.948  13.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.614   5.483   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.281   8.563   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.615  10.873   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.281  10.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.947   7.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.701   0.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.613   1.633   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.613  -0.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.524   0.545   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      14.241   0.545   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      15.614   8.563   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      11.613   3.173   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      19.615  12.413   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      11.613  -2.085   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.984   0.545   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.947   6.253   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      14.280   1.633   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      16.947   3.173   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    5    7   27                                                  
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11   28                                                  
CONECT    6    8   14                                                       
CONECT    7    2   22                                                       
CONECT    8    6   21                                                       
CONECT    9    3   23                                                       
CONECT   10    4   23                                                       
CONECT   11    5   26                                                       
CONECT   12   14   15                                                       
CONECT   13   14   23                                                       
CONECT   14    6   12   13                                                  
CONECT   15   12   21   26                                                  
CONECT   16   17   18   20                                                  
CONECT   17   16   19   22                                                  
CONECT   18   16   19   24                                                  
CONECT   19   17   18   25                                                  
CONECT   20   16                                                            
CONECT   21    8   15                                                       
CONECT   22    7   17                                                       
CONECT   23    9   10   13                                                  
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   11   15                                                       
CONECT   27    2                                                            
CONECT   28    5                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0041986
HETATM    1  N1  UNL     1       7.860  -1.520  -1.768  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.225  -0.296  -1.415  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.945   0.110  -1.034  1.00  0.00           C  
HETATM    4  N2  UNL     1       4.705  -0.529  -0.830  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.408  -1.038   0.510  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.445   0.104   1.407  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.423   0.497   2.121  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.138  -0.176   2.088  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.067   0.656   1.664  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.189   0.075   1.609  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.315   0.787   1.209  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.565   0.207   1.156  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.770   0.941   0.737  1.00  0.00           C  
HETATM   14  N3  UNL     1      -4.009   0.912  -0.665  1.00  0.00           N  
HETATM   15  C11 UNL     1      -5.173   1.622  -1.070  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.390   0.778  -0.815  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.280  -0.522  -1.544  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.990  -1.239  -1.326  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.790  -0.325  -1.325  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.709  -1.119   1.509  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.585  -1.807   1.902  1.00  0.00           C  
HETATM   22  N4  UNL     1      -0.399  -1.210   1.939  1.00  0.00           N  
HETATM   23  C18 UNL     1       6.442   1.406  -0.950  1.00  0.00           C  
HETATM   24  O2  UNL     1       5.960   2.528  -0.651  1.00  0.00           O  
HETATM   25  C19 UNL     1       7.703   0.997  -1.327  1.00  0.00           C  
HETATM   26  O3  UNL     1       8.785   1.604  -1.497  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.852  -1.718  -1.503  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.363  -2.263  -2.303  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.042  -0.625  -1.612  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.558  -1.699   0.523  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.303  -1.726   0.712  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.424   0.646   1.456  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.541   1.391   2.789  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.071  -1.139   1.572  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.848  -0.433   3.163  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.189   1.827   0.935  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.688   0.621   1.309  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.628   2.023   1.029  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.220   2.574  -0.497  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.095   1.811  -2.171  1.00  0.00           H  
HETATM   41  H15 UNL     1      -7.284   1.314  -1.226  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.552   0.632   0.265  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.443  -0.387  -2.632  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.107  -1.185  -1.153  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.842  -1.951  -2.191  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.079  -1.865  -0.437  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.590  -0.089  -2.413  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.910  -0.829  -0.928  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.665  -1.629   1.487  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.653  -2.866   2.192  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3   25
CONECT    3    4   23
CONECT    4    5   29
CONECT    5    6   30   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9   34   35
CONECT    9   10
CONECT   10   11   11   22
CONECT   11   12   36
CONECT   12   13   20   20
CONECT   13   14   37   38
CONECT   14   15   19
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   47   48
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   23   24   24   25
CONECT   25   26   26
END

HMDB0041986
     RDKit          3D
Pibutidine
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.8598   -1.5197   -1.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250   -0.2960   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.1097   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -0.5291   -0.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -1.0383    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    0.1044    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.4971    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -0.1759    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.6562    1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.0750    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.7870    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.2065    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    0.9413    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    0.9125   -0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    1.6224   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    0.7780   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -0.5220   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -1.2387   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.3249   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.1191    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.8070    1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.2099    1.9390 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    1.4061   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    2.5283   -0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    0.9971   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    1.6037   -1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516   -1.7176   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628   -2.2629   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -0.6248   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.6993    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -1.7256    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.6457    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.3906    2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -1.1389    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.4333    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.8266    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.6207    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.0226    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    2.5740   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    1.8109   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    1.3143   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521    0.6316    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.3865   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068   -1.1854   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421   -1.9507   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.8655   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -0.0889   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8289   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.6287    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.8661    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 21 22  2  0
  3 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25  2  1  0
 22 10  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Amino-4-[[(Z)-4-[4-(piperidinomethyl)pyridin-2-yloxy]-2-butenyl]amino]-3-cyclobutene-1,2-dione	ChEBI
Pibutidina	ChEBI
Pibutidinum	ChEBI
Pibutidine hydrochloride	HMDB

Chemical Formula

C₁₉H₂₄N₄O₃

Average Molecular Weight

356.4189

Monoisotopic Molecular Weight

356.184840654

IUPAC Name

3-amino-4-{[(2Z)-4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]amino}cyclobut-3-ene-1,2-dione

Traditional Name

3-amino-4-{[(2Z)-4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]amino}cyclobut-3-ene-1,2-dione

CAS Registry Number

103922-33-4

SMILES

[H]\C(CNC1=C(N)C(=O)C1=O)=C(/[H])COC1=NC=CC(CN2CCCCC2)=C1

InChI Identifier

InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/b5-2-

InChI Key

XMDYZASWLGWIPL-DJWKRKHSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Secondary alkylarylamines

Alternative Parents

Substituents

Alkyl aryl ether
Secondary aliphatic/aromatic amine
Aralkylamine
Piperidine
Pyridine
Heteroaromatic compound
Vinylogous amide
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0041986)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.12	ALOGPS
logP	1.26	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.6 m³·mol⁻¹	ChemAxon
Polarizability	38.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.33	30932474
DeepCCS	[M-H]-	193.972	30932474
DeepCCS	[M-2H]-	227.904	30932474
DeepCCS	[M+Na]+	203.133	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.8	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.06 minutes	32390414
Predicted by Siyang on May 30, 2022	9.64 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.05 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	166.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	600.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	184.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	267.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	290.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	912.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	682.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	48.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	532.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	877.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	552.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	57.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pibutidine	[H]\C(CNC1=C(N)C(=O)C1=O)=C(/[H])COC1=NC=CC(CN2CCCCC2)=C1	3352.4	Standard polar	33892256
Pibutidine	[H]\C(CNC1=C(N)C(=O)C1=O)=C(/[H])COC1=NC=CC(CN2CCCCC2)=C1	3211.3	Standard non polar	33892256
Pibutidine	[H]\C(CNC1=C(N)C(=O)C1=O)=C(/[H])COC1=NC=CC(CN2CCCCC2)=C1	3600.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pibutidine,1TMS,isomer #1	C[Si](C)(C)NC1=C(NC/C=C\COC2=CC(CN3CCCCC3)=CC=N2)C(=O)C1=O	3454.6	Semi standard non polar	33892256
Pibutidine,1TMS,isomer #1	C[Si](C)(C)NC1=C(NC/C=C\COC2=CC(CN3CCCCC3)=CC=N2)C(=O)C1=O	2951.7	Standard non polar	33892256
Pibutidine,1TMS,isomer #2	C[Si](C)(C)N(C/C=C\COC1=CC(CN2CCCCC2)=CC=N1)C1=C(N)C(=O)C1=O	3280.9	Semi standard non polar	33892256
Pibutidine,1TMS,isomer #2	C[Si](C)(C)N(C/C=C\COC1=CC(CN2CCCCC2)=CC=N1)C1=C(N)C(=O)C1=O	2754.5	Standard non polar	33892256
Pibutidine,2TMS,isomer #1	C[Si](C)(C)N(C1=C(NC/C=C\COC2=CC(CN3CCCCC3)=CC=N2)C(=O)C1=O)[Si](C)(C)C	3413.6	Semi standard non polar	33892256
Pibutidine,2TMS,isomer #1	C[Si](C)(C)N(C1=C(NC/C=C\COC2=CC(CN3CCCCC3)=CC=N2)C(=O)C1=O)[Si](C)(C)C	2937.2	Standard non polar	33892256
Pibutidine,2TMS,isomer #2	C[Si](C)(C)NC1=C(N(C/C=C\COC2=CC(CN3CCCCC3)=CC=N2)[Si](C)(C)C)C(=O)C1=O	3356.7	Semi standard non polar	33892256
Pibutidine,2TMS,isomer #2	C[Si](C)(C)NC1=C(N(C/C=C\COC2=CC(CN3CCCCC3)=CC=N2)[Si](C)(C)C)C(=O)C1=O	2858.8	Standard non polar	33892256
Pibutidine,3TMS,isomer #1	C[Si](C)(C)N(C/C=C\COC1=CC(CN2CCCCC2)=CC=N1)C1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C1=O	3284.0	Semi standard non polar	33892256
Pibutidine,3TMS,isomer #1	C[Si](C)(C)N(C/C=C\COC1=CC(CN2CCCCC2)=CC=N1)C1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C1=O	2899.4	Standard non polar	33892256
Pibutidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(NC/C=C\COC2=CC(CN3CCCCC3)=CC=N2)C(=O)C1=O	3651.3	Semi standard non polar	33892256
Pibutidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(NC/C=C\COC2=CC(CN3CCCCC3)=CC=N2)C(=O)C1=O	3086.0	Standard non polar	33892256
Pibutidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C/C=C\COC1=CC(CN2CCCCC2)=CC=N1)C1=C(N)C(=O)C1=O	3475.7	Semi standard non polar	33892256
Pibutidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C/C=C\COC1=CC(CN2CCCCC2)=CC=N1)C1=C(N)C(=O)C1=O	2907.1	Standard non polar	33892256
Pibutidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(NC/C=C\COC2=CC(CN3CCCCC3)=CC=N2)C(=O)C1=O)[Si](C)(C)C(C)(C)C	3765.0	Semi standard non polar	33892256
Pibutidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(NC/C=C\COC2=CC(CN3CCCCC3)=CC=N2)C(=O)C1=O)[Si](C)(C)C(C)(C)C	3281.6	Standard non polar	33892256
Pibutidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(N(C/C=C\COC2=CC(CN3CCCCC3)=CC=N2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	3699.8	Semi standard non polar	33892256
Pibutidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(N(C/C=C\COC2=CC(CN3CCCCC3)=CC=N2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	3184.8	Standard non polar	33892256
Pibutidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C/C=C\COC1=CC(CN2CCCCC2)=CC=N1)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1=O	3858.1	Semi standard non polar	33892256
Pibutidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C/C=C\COC1=CC(CN2CCCCC2)=CC=N1)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1=O	3461.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pibutidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avm-4923000000-696053f11df001082573	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibutidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibutidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 10V, Positive-QTOF	splash10-0a4i-0459000000-cd01fef9652e7c8e8612	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 20V, Positive-QTOF	splash10-0rmj-6894000000-5875b9bc83c0f3e39d4a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 40V, Positive-QTOF	splash10-0w59-5910000000-ca3996a1c8fe4f4757ec	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 10V, Negative-QTOF	splash10-0pb9-9215000000-7041fb3b7bde5cfe0e73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 20V, Negative-QTOF	splash10-0a4j-9752000000-973c015e60a1f20684a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 40V, Negative-QTOF	splash10-03dl-8900000000-b329149410e904dce7c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 10V, Negative-QTOF	splash10-0a4i-0409000000-78d95f6ceb1faedb2dbc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 20V, Negative-QTOF	splash10-0zi3-0329000000-fa0170722b9c849668b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 40V, Negative-QTOF	splash10-0006-3910000000-511d21026d086cc68a1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 10V, Positive-QTOF	splash10-0a4i-0009000000-0f501920cbd99e00d7f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 20V, Positive-QTOF	splash10-03dj-1977000000-060be61f85e401e186b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibutidine 40V, Positive-QTOF	splash10-00r5-4941000000-1d46f1cc402d987b84b7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282450

PDB ID

Not Available

ChEBI ID

145662

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pibutidine (HMDB0041986)

MOL for HMDB0041986 (Pibutidine)

3D MOL for HMDB0041986 (Pibutidine)

3D SDF for HMDB0041986 (Pibutidine)

3D-SDF for HMDB0041986 (Pibutidine)

PDB for HMDB0041986 (Pibutidine)

3D PDB for HMDB0041986 (Pibutidine)

SMILES for HMDB0041986 (Pibutidine)

INCHI for HMDB0041986 (Pibutidine)

Structure for HMDB0041986 (Pibutidine)

3D Structure for HMDB0041986 (Pibutidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra