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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:02:31 UTC

Update Date

2021-09-26 23:05:47 UTC

HMDB ID

HMDB0252901

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine

Description

N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine, also known as acridin-9-yl-(4-(4-methylpiperazin-1-yl)-phenyl)amine, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review very few articles have been published on N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-(4-methyl-1-piperazinyl)phenyl)-9-acridinamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112113022D          

 28 32  0  0  0  0            999 V2000
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 15 28  1  0  0  0  0
M  END

HMDB0252901
     RDKit          3D
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine
 52 56  0  0  0  0  0  0  0  0999 V2000
    7.1867    0.2967    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.5789    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.4248   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -0.2280   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -0.1138   -0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.1234   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.1921   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.2071   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -0.1523   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.1681   -1.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.1119   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -1.2312    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.4859   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -3.6253    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -3.5709    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -2.3354    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -1.1914    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279    0.0397    1.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    1.1532    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.3939    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    3.5796    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    3.5361   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    2.3039   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.1175   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.0834    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.0692    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.0039    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    1.0197    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -0.7114    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.3840    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    1.1063    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.4640   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660   -0.3462   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.0986   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.6944   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.2356   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.2623   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.2191   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.4995   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -4.5770   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506   -4.4964    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689   -2.2795    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    2.4555    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    4.5545    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    4.4551   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.2948   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.0400    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -0.0148    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    0.3140    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.9612    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    1.9350    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.3029    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  1  0
 28  2  1  0
 26  6  1  0
 24 11  2  0
 17 12  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv1652309112113022D          

 28 32  0  0  0  0            999 V2000
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252901

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)

> <INCHI_KEY>
QZKGUNQLVFEEBA-UHFFFAOYSA-N

> <FORMULA>
C24H24N4

> <MOLECULAR_WEIGHT>
368.484

> <EXACT_MASS>
368.200096789

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79803392435227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.9013167666666675

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.620559551001039

> <JCHEM_POLAR_SURFACE_AREA>
31.4

> <JCHEM_REFRACTIVITY>
115.02240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252901
     RDKit          3D
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine
 52 56  0  0  0  0  0  0  0  0999 V2000
    7.1867    0.2967    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.5789    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.4248   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -0.2280   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -0.1138   -0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.1234   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.1921   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.2071   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -0.1523   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.1681   -1.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.1119   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -1.2312    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.4859   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -3.6253    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -3.5709    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -2.3354    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -1.1914    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279    0.0397    1.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    1.1532    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.3939    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    3.5796    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    3.5361   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    2.3039   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.1175   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.0834    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.0692    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.0039    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    1.0197    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -0.7114    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.3840    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    1.1063    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.4640   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660   -0.3462   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.0986   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.6944   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.2356   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.2623   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.2191   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.4995   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -4.5770   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506   -4.4964    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689   -2.2795    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    2.4555    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    4.5545    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    4.4551   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.2948   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.0400    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -0.0148    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    0.3140    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.9612    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    1.9350    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.3029    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  1  0
 28  2  1  0
 26  6  1  0
 24 11  2  0
 17 12  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001   8.470   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   15                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0252901
HETATM    1  C1  UNL     1       7.187   0.297   0.903  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.953   0.579   0.245  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.583  -0.425  -0.694  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.184  -0.228  -1.218  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.217  -0.114  -0.131  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.833  -0.123  -0.437  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.407  -0.192  -1.759  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.082  -0.207  -2.130  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.889  -0.152  -1.163  1.00  0.00           C  
HETATM   10  N3  UNL     1      -2.261  -0.168  -1.556  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.271  -0.112  -0.558  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.809  -1.231   0.030  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.350  -2.486  -0.364  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.870  -3.625   0.207  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.850  -3.571   1.176  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.305  -2.335   1.566  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.793  -1.191   1.003  1.00  0.00           C  
HETATM   18  N4  UNL     1      -5.228   0.040   1.374  1.00  0.00           N  
HETATM   19  C15 UNL     1      -4.727   1.153   0.823  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.205   2.394   1.237  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.735   3.580   0.712  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.751   3.536  -0.260  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.281   2.304  -0.666  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.737   1.117  -0.156  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.515  -0.083   0.159  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.840  -0.069   0.517  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.768   0.004   1.199  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.906   1.020   1.105  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.271  -0.711   1.332  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.010   0.384   0.135  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.405   1.106   1.638  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.705  -1.464  -0.314  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.266  -0.346  -1.572  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.894  -1.099  -1.845  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.115   0.694  -1.814  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.186  -0.236  -2.535  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.205  -0.262  -3.188  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.566  -0.219  -2.541  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.584  -2.499  -1.122  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.488  -4.577  -0.125  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.251  -4.496   1.618  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.069  -2.280   2.321  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.976   2.456   1.997  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.091   4.555   1.018  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.371   4.455  -0.682  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.515   2.295  -1.425  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.279  -0.040   0.925  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.116  -0.015   1.575  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.068   0.314   1.968  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.249  -0.961   1.459  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.457   1.935   0.655  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.266   1.303   2.117  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   28
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   27
CONECT    6    7    7   26
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   25
CONECT   10   11   38
CONECT   11   12   24   24
CONECT   12   13   13   17
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18
CONECT   18   19   19
CONECT   19   20   24
CONECT   20   21   21   43
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24   46
CONECT   25   26   26   47
CONECT   26   48
CONECT   27   28   49   50
CONECT   28   51   52
END

HMDB0252901
     RDKit          3D
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine
 52 56  0  0  0  0  0  0  0  0999 V2000
    7.1867    0.2967    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.5789    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.4248   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -0.2280   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -0.1138   -0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.1234   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.1921   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.2071   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -0.1523   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.1681   -1.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.1119   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -1.2312    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.4859   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -3.6253    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -3.5709    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -2.3354    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -1.1914    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279    0.0397    1.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    1.1532    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.3939    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    3.5796    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    3.5361   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    2.3039   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.1175   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.0834    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.0692    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.0039    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    1.0197    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -0.7114    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.3840    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    1.1063    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.4640   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660   -0.3462   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.0986   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.6944   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.2356   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.2623   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.2191   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.4995   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -4.5770   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506   -4.4964    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689   -2.2795    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    2.4555    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    4.5545    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    4.4551   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.2948   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.0400    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -0.0148    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    0.3140    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.9612    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    1.9350    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.3029    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  1  0
 28  2  1  0
 26  6  1  0
 24 11  2  0
 17 12  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acridin-9-yl-(4-(4-methylpiperazin-1-yl)-phenyl)amine	MeSH

Chemical Formula

C₂₄H₂₄N₄

Average Molecular Weight

368.484

Monoisotopic Molecular Weight

368.200096789

IUPAC Name

N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine

Traditional Name

N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1

InChI Identifier

InChI=1S/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)

InChI Key

QZKGUNQLVFEEBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
Phenylpiperazine
N-arylpiperazine
4-aminoquinoline
Aminoquinoline
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Aminopyridine
N-methylpiperazine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	5.09	ALOGPS
logP	4.9	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	31.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.02 m³·mol⁻¹	ChemAxon
Polarizability	42.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	224.866	30932474
DeepCCS	[M+Na]+	200.094	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	190.7	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine	CN1CCN(CC1)C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1	4526.5	Standard polar	33892256
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine	CN1CCN(CC1)C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1	3565.7	Standard non polar	33892256
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine	CN1CCN(CC1)C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1	3729.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine,1TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=C4C=CC=CC4=NC4=CC=CC=C34)[Si](C)(C)C)C=C2)CC1	3660.6	Semi standard non polar	33892256
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine,1TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=C4C=CC=CC4=NC4=CC=CC=C34)[Si](C)(C)C)C=C2)CC1	3292.1	Standard non polar	33892256
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine,1TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=C4C=CC=CC4=NC4=CC=CC=C34)[Si](C)(C)C)C=C2)CC1	4265.1	Standard polar	33892256
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine,1TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=C4C=CC=CC4=NC4=CC=CC=C34)[Si](C)(C)C(C)(C)C)C=C2)CC1	3921.9	Semi standard non polar	33892256
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine,1TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=C4C=CC=CC4=NC4=CC=CC=C34)[Si](C)(C)C(C)(C)C)C=C2)CC1	3478.3	Standard non polar	33892256
N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine,1TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=C4C=CC=CC4=NC4=CC=CC=C34)[Si](C)(C)C(C)(C)C)C=C2)CC1	4340.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-11or-2129000000-ebee92c5ef00e9a8834b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine 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 - N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine 10V, Positive-QTOF	splash10-014i-0009000000-3e6076a45695dc92d22c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine 20V, Positive-QTOF	splash10-014i-0009000000-f40d542e48d6958509a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine 40V, Positive-QTOF	splash10-01qa-2279000000-9eb8649237d4e46cecc1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine 10V, Negative-QTOF	splash10-014i-0009000000-4081cc9ab60034ccc55d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine 20V, Negative-QTOF	splash10-014i-0009000000-a7c676d177bff95dd2ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine 40V, Negative-QTOF	splash10-03dj-0049000000-58ea5b6313c6630856c1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

470522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

540335

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine (HMDB0252901)

MOL for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

3D MOL for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

3D SDF for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

3D-SDF for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

PDB for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

3D PDB for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

SMILES for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

INCHI for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

Structure for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

3D Structure for HMDB0252901 (N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra