3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate

C63H78N10O9 — CID 160920135

IUPAC3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCCC2)c1.COC(=O)c1ccc2ncn(CC3CCCCC3)c2c1.O=C(O)c1ccc2ncn(CC3CCCCC3)c2c1.O=c1cc(-c2ccc3ncn(CC4CCCCC4)c3c2)[nH][nH]1
InChIInChI=1S/C17H20N4O.C16H20N2O2.C15H20N2O4.C15H18N2O2/c22-17-9-15(19-20-17)13-6-7-14-16(8-13)21(11-18-14)10-12-4-2-1-3-5-12;1-20-16(19)13-7-8-14-15(9-13)18(11-17-14)10-12-5-3-2-4-6-12;1-21-15(18)12-7-8-14(17(19)20)13(9-12)16-10-11-5-3-2-4-6-11;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h6-9,11-12H,1-5,10H2,(H2,19,20,22);7-9,11-12H,2-6,10H2,1H3;7-9,11,16H,2-6,10H2,1H3;6-8,10-11H,1-5,9H2,(H,18,19)
InChIKeySRXNQRKJSGNOOD-UHFFFAOYSA-N
MW1119.38 g/mol
LogP13.39
Rot. Bonds14

About 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate

3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate (PubChem CID 160920135) has the molecular formula C63H78N10O9 and a molecular weight of 1119.38 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate
PubChem CID160920135
Molecular FormulaC63H78N10O9
Molecular Weight1119.38 g/mol
Exact Mass1118.60
IUPAC Name3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCCC2)c1.COC(=O)c1ccc2ncn(CC3CCCCC3)c2c1.O=C(O)c1ccc2ncn(CC3CCCCC3)c2c1.O=c1cc(-c2ccc3ncn(CC4CCCCC4)c3c2)[nH][nH]1
InChIInChI=1S/C17H20N4O.C16H20N2O2.C15H20N2O4.C15H18N2O2/c22-17-9-15(19-20-17)13-6-7-14-16(8-13)21(11-18-14)10-12-4-2-1-3-5-12;1-20-16(19)13-7-8-14-15(9-13)18(11-17-14)10-12-5-3-2-4-6-12;1-21-15(18)12-7-8-14(17(19)20)13(9-12)16-10-11-5-3-2-4-6-11;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h6-9,11-12H,1-5,10H2,(H2,19,20,22);7-9,11-12H,2-6,10H2,1H3;7-9,11,16H,2-6,10H2,1H3;6-8,10-11H,1-5,9H2,(H,18,19)
InChIKeySRXNQRKJSGNOOD-UHFFFAOYSA-N
XLogP13.39
TPSA247.18 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.38
LogP ≤ 513.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 139212868
1-Cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515607
N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid
CID 157103413
3-Benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate
CID 157179990
2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-methoxybenzimidazole-5-carboxamide
CID 157660671
2-(4-Benzamidophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid;ethyl 2-(4-benzamidophenyl)-1-cyclopentylbenzimidazole-5-carboxylate
CID 157676828
3-amino-4-methylbenzoic acid;3-amino-4-methyl-N,N-dipropylbenzamide;4-[[6-(dipropylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;methyl 4-[[2-amino-5-(dipropylcarbamoyl)anilino]methyl]benzoate;methyl 4-[[5-(dipropylcarbamoyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(dipropylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl]benzoate
CID 157990928
1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)
CID 158154236
Lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide
CID 158194722
2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide
CID 158455655
sodium;3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;diazenyl(hydroxy)azanide;ethanol;hydrazine;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate
CID 159047301
5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one;tert-butyl N-[1-[6-(hydrazinecarbonyl)-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;tert-butyl N-[1-[1-methyl-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzimidazol-2-yl]cyclobutyl]carbamate;3-fluoro-4-nitrobenzoic acid;imidazol-1-yl(pyrazol-1-yl)methanone;methyl 4-amino-3-(methylamino)benzoate;methyl 3-fluoro-4-nitrobenzoate;methyl 3-(methylamino)-4-nitrobenzoate;methyl 3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylate
CID 159391653

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate (CID 160920135) is 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCCC2)c1.COC(=O)c1ccc2ncn(CC3CCCCC3)c2c1.O=C(O)c1ccc2ncn(CC3CCCCC3)c2c1.O=c1cc(-c2ccc3ncn(CC4CCCCC4)c3c2)[nH][nH]1.
What is the InChIKey of 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate?
The InChIKey is SRXNQRKJSGNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O.C16H20N2O2.C15H20N2O4.C15H18N2O2/c22-17-9-15(19-20-17)13-6-7-14-16(8-13)21(11-18-14)10-12-4-2-1-3-5-12;1-20-16(19)13-7-8-14-15(9-13)18(11-17-14)10-12-5-3-2-4-6-12;1-21-15(18)12-7-8-14(17(19)20)13(9-12)16-10-11-5-3-2-4-6-11;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h6-9,11-12H,1-5,10H2,(H2,19,20,22);7-9,11-12H,2-6,10H2,1H3;7-9,11,16H,2-6,10H2,1H3;6-8,10-11H,1-5,9H2,(H,18,19).
What are the key properties of 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate?
3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate has a molecular weight of 1119.38 g/mol, XLogP of 13.39, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 160920135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).