[(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C21H20N2O3 — CID 7171323

IUPAC[(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)O[C@H]3CCCCC3=O)ccc2n1-c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-14-22-17-13-15(21(25)26-20-10-6-5-9-19(20)24)11-12-18(17)23(14)16-7-3-2-4-8-16/h2-4,7-8,11-13,20H,5-6,9-10H2,1H3/t20-/m0/s1
InChIKeyRPPXOCLXFCYJHR-FQEVSTJZSA-N
MW348.40 g/mol
LogP4.00
Rot. Bonds3

About [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 7171323) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID7171323
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)O[C@H]3CCCCC3=O)ccc2n1-c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-14-22-17-13-15(21(25)26-20-10-6-5-9-19(20)24)11-12-18(17)23(14)16-7-3-2-4-8-16/h2-4,7-8,11-13,20H,5-6,9-10H2,1H3/t20-/m0/s1
InChIKeyRPPXOCLXFCYJHR-FQEVSTJZSA-N
XLogP4.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylmethyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171317
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043247
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4022244
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171281
(2-oxocycloheptyl) benzoate
CID 12723134
phenacyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043609
azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 40723608
(2-ethylpiperidin-1-yl)-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 112760191
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7246301
N-cyclopropyl-2-[2-(2-methyl-1-phenylbenzimidazole-5-carbonyl)hydrazinyl]-2-oxoacetamide
CID 60600851
6-methyl-1-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122113357

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 7171323) is [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)O[C@H]3CCCCC3=O)ccc2n1-c1ccccc1.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is RPPXOCLXFCYJHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-22-17-13-15(21(25)26-20-10-6-5-9-19(20)24)11-12-18(17)23(14)16-7-3-2-4-8-16/h2-4,7-8,11-13,20H,5-6,9-10H2,1H3/t20-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 7171323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).