2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid

C26H26N4O3 — CID 66965549

IUPAC2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C26H26N4O3/c1-14-5-7-19(9-15(14)2)28-26(33)18-6-8-21-22(12-18)30-25(29-21)24-16(3)10-20(11-17(24)4)27-13-23(31)32/h5-12,27H,13H2,1-4H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyQMGIRPKEAZNXHA-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.21
Rot. Bonds6

About 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid

2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid (PubChem CID 66965549) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid
PubChem CID66965549
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C26H26N4O3/c1-14-5-7-19(9-15(14)2)28-26(33)18-6-8-21-22(12-18)30-25(29-21)24-16(3)10-20(11-17(24)4)27-13-23(31)32/h5-12,27H,13H2,1-4H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyQMGIRPKEAZNXHA-UHFFFAOYSA-N
XLogP5.21
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid 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

2-(4-acetamido-2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965611
2-(4-amino-2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 141205717
N-(4-tert-butylphenyl)-2-(2,6-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965561
N-(3,4-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578851
4-(6-chloro-1H-benzimidazol-2-yl)-N-(3,4-dimethylphenyl)benzamide
CID 100579998
2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
CID 58156365
3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid
CID 68935401
ethyl N-[2-(2,6-dimethylphenyl)-3H-benzimidazol-5-yl]carbamate
CID 25065962
ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938
2-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25066986
1-[2-(3,4-dimethylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 82303742
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid?
The IUPAC name of 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid (CID 66965549) is 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid.
What is the SMILES notation for 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid?
The canonical SMILES for 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid is Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C.
What is the InChIKey of 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid?
The InChIKey is QMGIRPKEAZNXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-14-5-7-19(9-15(14)2)28-26(33)18-6-8-21-22(12-18)30-25(29-21)24-16(3)10-20(11-17(24)4)27-13-23(31)32/h5-12,27H,13H2,1-4H3,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid?
2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid is sourced from PubChem (CID 66965549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).