[1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C30H25N3O3 — CID 23888110

IUPAC[1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)N(c4ccccc4)c4ccccc4)cc3[nH]2)cc1
InChIInChI=1S/C30H25N3O3/c1-20-13-15-22(16-14-20)28-31-26-18-17-23(19-27(26)32-28)30(35)36-21(2)29(34)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-19,21H,1-2H3,(H,31,32)
InChIKeyOFLPQZGCGHCNJV-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.45
Rot. Bonds6

About [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23888110) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23888110
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name[1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)N(c4ccccc4)c4ccccc4)cc3[nH]2)cc1
InChIInChI=1S/C30H25N3O3/c1-20-13-15-22(16-14-20)28-31-26-18-17-23(19-27(26)32-28)30(35)36-21(2)29(34)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-19,21H,1-2H3,(H,31,32)
InChIKeyOFLPQZGCGHCNJV-UHFFFAOYSA-N
XLogP6.45
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[1-oxo-1-(N-phenylanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23888111
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802927
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23773806
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860117
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 25045436
4-(dimethylamino)-N-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-N-phenylbenzamide
CID 141334498
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860258
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23888110) is [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)N(c4ccccc4)c4ccccc4)cc3[nH]2)cc1.
What is the InChIKey of [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is OFLPQZGCGHCNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-20-13-15-22(16-14-20)28-31-26-18-17-23(19-27(26)32-28)30(35)36-21(2)29(34)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-19,21H,1-2H3,(H,31,32).
What are the key properties of [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23888110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).