3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid

C20H21N3O4 — CID 14953106

IUPAC3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c1-20(2,12-19(24)25)11-18-21-16-5-3-4-6-17(16)22(18)13-14-7-9-15(10-8-14)23(26)27/h3-10H,11-13H2,1-2H3,(H,24,25)
InChIKeySBWBKVBFKWCOKQ-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.04
Rot. Bonds7

About 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid

3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid (PubChem CID 14953106) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid
PubChem CID14953106
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c1-20(2,12-19(24)25)11-18-21-16-5-3-4-6-17(16)22(18)13-14-7-9-15(10-8-14)23(26)27/h3-10H,11-13H2,1-2H3,(H,24,25)
InChIKeySBWBKVBFKWCOKQ-UHFFFAOYSA-N
XLogP4.04
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid (CID 14953106) is 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid?
The InChIKey is SBWBKVBFKWCOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-20(2,12-19(24)25)11-18-21-16-5-3-4-6-17(16)22(18)13-14-7-9-15(10-8-14)23(26)27/h3-10H,11-13H2,1-2H3,(H,24,25).
What are the key properties of 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid?
3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid has a molecular weight of 367.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 14953106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).