1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol

C65H63BrN10O5 — CID 161244170

IUPAC1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol
SMILESCCO.CN(C)Cc1ccc(-c2[nH]c3cc4ncnc4cc3nc2-c2ccccc2)cc1.CN(C)Cc1ccc(C(=O)C(=O)c2ccccc2)cc1.Nc1cc2nc[nH]c2cc1N.O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1
InChIInChI=1S/C24H21N5.C17H17NO2.C15H11BrO2.C7H8N4.C2H6O/c1-29(2)14-16-8-10-18(11-9-16)24-23(17-6-4-3-5-7-17)27-21-12-19-20(26-15-25-19)13-22(21)28-24;1-18(2)12-13-8-10-15(11-9-13)17(20)16(19)14-6-4-3-5-7-14;16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12;8-4-1-6-7(2-5(4)9)11-3-10-6;1-2-3/h3-13,15,28H,14H2,1-2H3;3-11H,12H2,1-2H3;1-9H,10H2;1-3H,8-9H2,(H,10,11);3H,2H2,1H3
InChIKeyATPXGMIDVNVEEE-UHFFFAOYSA-N
MW1144.19 g/mol
LogP12.09
Rot. Bonds13

About 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol

1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol (PubChem CID 161244170) has the molecular formula C65H63BrN10O5 and a molecular weight of 1144.19 g/mol. Its IUPAC name is 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol.

Molecular Properties

Compound Name1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol
PubChem CID161244170
Molecular FormulaC65H63BrN10O5
Molecular Weight1144.19 g/mol
Exact Mass1142.42
IUPAC Name1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol
SMILESCCO.CN(C)Cc1ccc(-c2[nH]c3cc4ncnc4cc3nc2-c2ccccc2)cc1.CN(C)Cc1ccc(C(=O)C(=O)c2ccccc2)cc1.Nc1cc2nc[nH]c2cc1N.O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1
InChIInChI=1S/C24H21N5.C17H17NO2.C15H11BrO2.C7H8N4.C2H6O/c1-29(2)14-16-8-10-18(11-9-16)24-23(17-6-4-3-5-7-17)27-21-12-19-20(26-15-25-19)13-22(21)28-24;1-18(2)12-13-8-10-15(11-9-13)17(20)16(19)14-6-4-3-5-7-14;16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12;8-4-1-6-7(2-5(4)9)11-3-10-6;1-2-3/h3-13,15,28H,14H2,1-2H3;3-11H,12H2,1-2H3;1-9H,10H2;1-3H,8-9H2,(H,10,11);3H,2H2,1H3
InChIKeyATPXGMIDVNVEEE-UHFFFAOYSA-N
XLogP12.09
TPSA230.17 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.19
LogP ≤ 512.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 67113453
[4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone
CID 118858401
[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528144
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CID 123760731
3-amino-1-[2-(4-methylphenyl)-2-oxoethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;3H-benzimidazol-5-amine;formaldehyde
CID 141806425
potassium;4-tert-butyl-N-[5-(cyclohexylmethylideneamino)-2-(diethylamino)benzene-4-id-1-yl]benzamide;N-[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]benzamide;pentane
CID 145503787
aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene
CID 157418120
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
CID 158178972
1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
CID 159799581

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol?
The IUPAC name of 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol (CID 161244170) is 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol.
What is the SMILES notation for 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol?
The canonical SMILES for 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol is CCO.CN(C)Cc1ccc(-c2[nH]c3cc4ncnc4cc3nc2-c2ccccc2)cc1.CN(C)Cc1ccc(C(=O)C(=O)c2ccccc2)cc1.Nc1cc2nc[nH]c2cc1N.O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1.
What is the InChIKey of 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol?
The InChIKey is ATPXGMIDVNVEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5.C17H17NO2.C15H11BrO2.C7H8N4.C2H6O/c1-29(2)14-16-8-10-18(11-9-16)24-23(17-6-4-3-5-7-17)27-21-12-19-20(26-15-25-19)13-22(21)28-24;1-18(2)12-13-8-10-15(11-9-13)17(20)16(19)14-6-4-3-5-7-14;16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12;8-4-1-6-7(2-5(4)9)11-3-10-6;1-2-3/h3-13,15,28H,14H2,1-2H3;3-11H,12H2,1-2H3;1-9H,10H2;1-3H,8-9H2,(H,10,11);3H,2H2,1H3.
What are the key properties of 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol?
1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol has a molecular weight of 1144.19 g/mol, XLogP of 12.09, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol is sourced from PubChem (CID 161244170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).