1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid

C40H55N5O2 — CID 158430869

IUPAC1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid
SMILESCCC(C)(C)c1nc2cc(C#N)ccc2n1CC1CCCCC1.CCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1
InChIInChI=1S/C20H27N3.C20H28N2O2/c1-4-20(2,3)19-22-17-12-16(13-21)10-11-18(17)23(19)14-15-8-6-5-7-9-15;1-4-20(2,3)19-21-16-12-15(18(23)24)10-11-17(16)22(19)13-14-8-6-5-7-9-14/h10-12,15H,4-9,14H2,1-3H3;10-12,14H,4-9,13H2,1-3H3,(H,23,24)
InChIKeyHBQGUEATEFZCEO-UHFFFAOYSA-N
MW637.91 g/mol
LogP10.18
Rot. Bonds9

About 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid

1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 158430869) has the molecular formula C40H55N5O2 and a molecular weight of 637.91 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid
PubChem CID158430869
Molecular FormulaC40H55N5O2
Molecular Weight637.91 g/mol
Exact Mass637.44
IUPAC Name1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid
SMILESCCC(C)(C)c1nc2cc(C#N)ccc2n1CC1CCCCC1.CCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1
InChIInChI=1S/C20H27N3.C20H28N2O2/c1-4-20(2,3)19-22-17-12-16(13-21)10-11-18(17)23(19)14-15-8-6-5-7-9-15;1-4-20(2,3)19-21-16-12-15(18(23)24)10-11-17(16)22(19)13-14-8-6-5-7-9-14/h10-12,15H,4-9,14H2,1-3H3;10-12,14H,4-9,13H2,1-3H3,(H,23,24)
InChIKeyHBQGUEATEFZCEO-UHFFFAOYSA-N
XLogP10.18
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.91
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
CID 161413509
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
2-tert-butyl-1-(cycloheptylmethyl)-N,N-diethylbenzimidazole-5-carboxamide
CID 142973031
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 63548848
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106137169
N-[2-tert-butyl-1-(cyclooctylmethyl)benzimidazol-5-yl]acetamide;molecular hydrogen
CID 143022132
2-cycloheptyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040296
1-(cyclohexylmethyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 86714429

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid (CID 158430869) is 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid is CCC(C)(C)c1nc2cc(C#N)ccc2n1CC1CCCCC1.CCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is HBQGUEATEFZCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3.C20H28N2O2/c1-4-20(2,3)19-22-17-12-16(13-21)10-11-18(17)23(19)14-15-8-6-5-7-9-15;1-4-20(2,3)19-21-16-12-15(18(23)24)10-11-17(16)22(19)13-14-8-6-5-7-9-14/h10-12,15H,4-9,14H2,1-3H3;10-12,14H,4-9,13H2,1-3H3,(H,23,24).
What are the key properties of 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid?
1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 637.91 g/mol, XLogP of 10.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158430869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).