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

C25H23N3O3 — CID 8002313

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(C)c1
InChIInChI=1S/C25H23N3O3/c1-16-9-11-21(17(2)13-16)27-24(29)15-31-25(30)19-10-12-23-22(14-19)26-18(3)28(23)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyBRRHYCBIPSVPFM-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.75
Rot. Bonds5

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 8002313) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID8002313
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(C)c1
InChIInChI=1S/C25H23N3O3/c1-16-9-11-21(17(2)13-16)27-24(29)15-31-25(30)19-10-12-23-22(14-19)26-18(3)28(23)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyBRRHYCBIPSVPFM-UHFFFAOYSA-N
XLogP4.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4001709
[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-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043534
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151
[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
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043262

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 8002313) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is BRRHYCBIPSVPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-9-11-21(17(2)13-16)27-24(29)15-31-25(30)19-10-12-23-22(14-19)26-18(3)28(23)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,27,29).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 8002313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).