4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid

C14H19N3O2 — CID 67250221

IUPAC4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid
SMILESCCC(CCc1nc2cc(N)ccc2n1C)C(=O)O
InChIInChI=1S/C14H19N3O2/c1-3-9(14(18)19)4-7-13-16-11-8-10(15)5-6-12(11)17(13)2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,18,19)
InChIKeyMBZBTFHWLFOFAB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.20
Rot. Bonds5

About 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid

4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid (PubChem CID 67250221) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid
PubChem CID67250221
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid
SMILESCCC(CCc1nc2cc(N)ccc2n1C)C(=O)O
InChIInChI=1S/C14H19N3O2/c1-3-9(14(18)19)4-7-13-16-11-8-10(15)5-6-12(11)17(13)2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,18,19)
InChIKeyMBZBTFHWLFOFAB-UHFFFAOYSA-N
XLogP2.20
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic 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 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid?
The IUPAC name of 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid (CID 67250221) is 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid?
The canonical SMILES for 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid is CCC(CCc1nc2cc(N)ccc2n1C)C(=O)O.
What is the InChIKey of 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid?
The InChIKey is MBZBTFHWLFOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-9(14(18)19)4-7-13-16-11-8-10(15)5-6-12(11)17(13)2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid?
4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 67250221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).