[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C25H22N4O4 — CID 4800585

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1
InChIInChI=1S/C25H22N4O4/c1-16-26-22-14-18(8-13-23(22)29(16)21-6-4-3-5-7-21)25(32)33-15-24(31)28-20-11-9-19(10-12-20)27-17(2)30/h3-14H,15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyWNWCQYWXPQFLKJ-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.09
Rot. Bonds6

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 4800585) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID4800585
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1
InChIInChI=1S/C25H22N4O4/c1-16-26-22-14-18(8-13-23(22)29(16)21-6-4-3-5-7-21)25(32)33-15-24(31)28-20-11-9-19(10-12-20)27-17(2)30/h3-14H,15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyWNWCQYWXPQFLKJ-UHFFFAOYSA-N
XLogP4.09
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 3952613
(2-benzamido-2-oxoethyl) 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 46786678
[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4001709
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 8002313
[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-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043534
[2-(diethylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043244
[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-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4834729
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 4800585) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is WNWCQYWXPQFLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-26-22-14-18(8-13-23(22)29(16)21-6-4-3-5-7-21)25(32)33-15-24(31)28-20-11-9-19(10-12-20)27-17(2)30/h3-14H,15H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4800585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).