butyl 3-(1H-benzimidazol-2-yl)propanoate

C14H18N2O2 — CID 659155

IUPACbutyl 3-(1H-benzimidazol-2-yl)propanoate
SMILESCCCCOC(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-2-3-10-18-14(17)9-8-13-15-11-6-4-5-7-12(11)16-13/h4-7H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyHOBLWAPVUZEAME-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.84
Rot. Bonds6

About butyl 3-(1H-benzimidazol-2-yl)propanoate

butyl 3-(1H-benzimidazol-2-yl)propanoate (PubChem CID 659155) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is butyl 3-(1H-benzimidazol-2-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(1H-benzimidazol-2-yl)propanoate
PubChem CID659155
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namebutyl 3-(1H-benzimidazol-2-yl)propanoate
SMILESCCCCOC(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-2-3-10-18-14(17)9-8-13-15-11-6-4-5-7-12(11)16-13/h4-7H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyHOBLWAPVUZEAME-UHFFFAOYSA-N
XLogP2.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 3-(1H-benzimidazol-2-yl)propanoate 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 butyl 3-(1H-benzimidazol-2-yl)propanoate?
The IUPAC name of butyl 3-(1H-benzimidazol-2-yl)propanoate (CID 659155) is butyl 3-(1H-benzimidazol-2-yl)propanoate.
What is the SMILES notation for butyl 3-(1H-benzimidazol-2-yl)propanoate?
The canonical SMILES for butyl 3-(1H-benzimidazol-2-yl)propanoate is CCCCOC(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of butyl 3-(1H-benzimidazol-2-yl)propanoate?
The InChIKey is HOBLWAPVUZEAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-10-18-14(17)9-8-13-15-11-6-4-5-7-12(11)16-13/h4-7H,2-3,8-10H2,1H3,(H,15,16).
What are the key properties of butyl 3-(1H-benzimidazol-2-yl)propanoate?
butyl 3-(1H-benzimidazol-2-yl)propanoate has a molecular weight of 246.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1H-benzimidazol-2-yl)propanoate is sourced from PubChem (CID 659155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).