(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate

C23H19N3O4 — CID 41171491

IUPAC(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCn1c(=O)n(CC(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C23H19N3O4/c1-25-19-9-5-6-10-20(19)26(23(25)29)15-21(27)30-18-13-11-17(12-14-18)24-22(28)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,28)
InChIKeyZSQBJYVHZAAOKK-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.20
Rot. Bonds5

About (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate

(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (PubChem CID 41171491) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
PubChem CID41171491
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCn1c(=O)n(CC(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C23H19N3O4/c1-25-19-9-5-6-10-20(19)26(23(25)29)15-21(27)30-18-13-11-17(12-14-18)24-22(28)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,28)
InChIKeyZSQBJYVHZAAOKK-UHFFFAOYSA-N
XLogP3.20
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-phenylphenyl)acetamide
CID 24609349
(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26698654
(4-benzamidophenyl) acetate
CID 34734144
(4-benzamidophenyl) benzoate
CID 569583
[4-[(2-methoxybenzoyl)amino]phenyl] 2-(9-oxoacridin-10-yl)acetate
CID 16605535
[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434
N-(4-ethylphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591399
(4-benzamidophenyl) 3-(4-fluorophenyl)butanoate
CID 55923570
1-methyl-3-(2-oxobutyl)benzimidazol-2-one
CID 62041240
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19176414
[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 16590895
(4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate
CID 60551156

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The IUPAC name of (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (CID 41171491) is (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.
What is the SMILES notation for (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The canonical SMILES for (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is Cn1c(=O)n(CC(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c2ccccc21.
What is the InChIKey of (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The InChIKey is ZSQBJYVHZAAOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-25-19-9-5-6-10-20(19)26(23(25)29)15-21(27)30-18-13-11-17(12-14-18)24-22(28)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,28).
What are the key properties of (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate has a molecular weight of 401.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is sourced from PubChem (CID 41171491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).