1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

C51H60N8O2 — CID 91582852

IUPAC1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(NC2CCCCC2)c(N)c1.Cc1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIInChI=1S/C19H19N3O2.C19H21N3.C13H20N2/c23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-14-10-11-18-17(13-14)21-19(16-9-5-6-12-20-16)22(18)15-7-3-2-4-8-15;1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h4-5,8-12,14H,1-3,6-7H2,(H,23,24);5-6,9-13,15H,2-4,7-8H2,1H3;7-9,11,15H,2-6,14H2,1H3
InChIKeyVSWIZVQIRQWWKM-UHFFFAOYSA-N
MW817.10 g/mol
LogP12.54
Rot. Bonds7

About 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 91582852) has the molecular formula C51H60N8O2 and a molecular weight of 817.10 g/mol. Its IUPAC name is 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
PubChem CID91582852
Molecular FormulaC51H60N8O2
Molecular Weight817.10 g/mol
Exact Mass816.48
IUPAC Name1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(NC2CCCCC2)c(N)c1.Cc1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIInChI=1S/C19H19N3O2.C19H21N3.C13H20N2/c23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-14-10-11-18-17(13-14)21-19(16-9-5-6-12-20-16)22(18)15-7-3-2-4-8-15;1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h4-5,8-12,14H,1-3,6-7H2,(H,23,24);5-6,9-13,15H,2-4,7-8H2,1H3;7-9,11,15H,2-6,14H2,1H3
InChIKeyVSWIZVQIRQWWKM-UHFFFAOYSA-N
XLogP12.54
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.10
LogP ≤ 512.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053315
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
(E)-3-(4-(1-(1-Cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)cyclopentanecarboxamido)phenyl)acrylic acid
CID 6479971
(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881986
(E)-3-[4-[[1-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881987

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (CID 91582852) is 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is Cc1ccc(NC2CCCCC2)c(N)c1.Cc1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.
What is the InChIKey of 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is VSWIZVQIRQWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C19H21N3.C13H20N2/c23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-14-10-11-18-17(13-14)21-19(16-9-5-6-12-20-16)22(18)15-7-3-2-4-8-15;1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h4-5,8-12,14H,1-3,6-7H2,(H,23,24);5-6,9-13,15H,2-4,7-8H2,1H3;7-9,11,15H,2-6,14H2,1H3.
What are the key properties of 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 817.10 g/mol, XLogP of 12.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 91582852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).