[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C24H27N3O3 — CID 7171281

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@H]3C)ccc2n1-c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-16-8-6-7-11-20(16)26-23(28)15-30-24(29)18-12-13-22-21(14-18)25-17(2)27(22)19-9-4-3-5-10-19/h3-5,9-10,12-14,16,20H,6-8,11,15H2,1-2H3,(H,26,28)/t16-,20-/m1/s1
InChIKeyGTAKVORFWHYOML-OXQOHEQNSA-N
MW405.50 g/mol
LogP4.19
Rot. Bonds5

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 7171281) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID7171281
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@H]3C)ccc2n1-c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-16-8-6-7-11-20(16)26-23(28)15-30-24(29)18-12-13-22-21(14-18)25-17(2)27(22)19-9-4-3-5-10-19/h3-5,9-10,12-14,16,20H,6-8,11,15H2,1-2H3,(H,26,28)/t16-,20-/m1/s1
InChIKeyGTAKVORFWHYOML-OXQOHEQNSA-N
XLogP4.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4022244
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043247
cyclohexylmethyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171317
(2-benzamido-2-oxoethyl) 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 46786678
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4800585
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805898
[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4001709
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4834729
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-(diethylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043244
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043534

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 7171281) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@H]3C)ccc2n1-c1ccccc1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is GTAKVORFWHYOML-OXQOHEQNSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-8-6-7-11-20(16)26-23(28)15-30-24(29)18-12-13-22-21(14-18)25-17(2)27(22)19-9-4-3-5-10-19/h3-5,9-10,12-14,16,20H,6-8,11,15H2,1-2H3,(H,26,28)/t16-,20-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 7171281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).