[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C29H23N3O3 — CID 4001709

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)Nc3ccccc3-c3ccccc3)ccc2n1-c1ccccc1
InChIInChI=1S/C29H23N3O3/c1-20-30-26-18-22(16-17-27(26)32(20)23-12-6-3-7-13-23)29(34)35-19-28(33)31-25-15-9-8-14-24(25)21-10-4-2-5-11-21/h2-18H,19H2,1H3,(H,31,33)
InChIKeyJBJWYVQEOHFJKD-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.80
Rot. Bonds6

About [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 4001709) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID4001709
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)Nc3ccccc3-c3ccccc3)ccc2n1-c1ccccc1
InChIInChI=1S/C29H23N3O3/c1-20-30-26-18-22(16-17-27(26)32(20)23-12-6-3-7-13-23)29(34)35-19-28(33)31-25-15-9-8-14-24(25)21-10-4-2-5-11-21/h2-18H,19H2,1H3,(H,31,33)
InChIKeyJBJWYVQEOHFJKD-UHFFFAOYSA-N
XLogP5.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 8002313
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4800585
(2-benzamido-2-oxoethyl) 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 46786678
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 40672722
phenacyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043609
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 3952613
[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
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171281
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4022244
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043262
cyclohexylmethyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171317

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 4001709) is [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OCC(=O)Nc3ccccc3-c3ccccc3)ccc2n1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is JBJWYVQEOHFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-20-30-26-18-22(16-17-27(26)32(20)23-12-6-3-7-13-23)29(34)35-19-28(33)31-25-15-9-8-14-24(25)21-10-4-2-5-11-21/h2-18H,19H2,1H3,(H,31,33).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4001709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).