benzyl 4-(benzimidazol-1-yl)butanoate

C18H18N2O2 — CID 154459478

IUPACbenzyl 4-(benzimidazol-1-yl)butanoate
SMILESO=C(CCCn1cnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C18H18N2O2/c21-18(22-13-15-7-2-1-3-8-15)11-6-12-20-14-19-16-9-4-5-10-17(16)20/h1-5,7-10,14H,6,11-13H2
InChIKeyMXBWGVCAOHHIEN-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.56
Rot. Bonds6

About benzyl 4-(benzimidazol-1-yl)butanoate

benzyl 4-(benzimidazol-1-yl)butanoate (PubChem CID 154459478) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl 4-(benzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namebenzyl 4-(benzimidazol-1-yl)butanoate
PubChem CID154459478
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namebenzyl 4-(benzimidazol-1-yl)butanoate
SMILESO=C(CCCn1cnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C18H18N2O2/c21-18(22-13-15-7-2-1-3-8-15)11-6-12-20-14-19-16-9-4-5-10-17(16)20/h1-5,7-10,14H,6,11-13H2
InChIKeyMXBWGVCAOHHIEN-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 4-(benzimidazol-1-yl)butanoate 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 benzyl 4-(benzimidazol-1-yl)butanoate?
The IUPAC name of benzyl 4-(benzimidazol-1-yl)butanoate (CID 154459478) is benzyl 4-(benzimidazol-1-yl)butanoate.
What is the SMILES notation for benzyl 4-(benzimidazol-1-yl)butanoate?
The canonical SMILES for benzyl 4-(benzimidazol-1-yl)butanoate is O=C(CCCn1cnc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 4-(benzimidazol-1-yl)butanoate?
The InChIKey is MXBWGVCAOHHIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-18(22-13-15-7-2-1-3-8-15)11-6-12-20-14-19-16-9-4-5-10-17(16)20/h1-5,7-10,14H,6,11-13H2.
What are the key properties of benzyl 4-(benzimidazol-1-yl)butanoate?
benzyl 4-(benzimidazol-1-yl)butanoate has a molecular weight of 294.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(benzimidazol-1-yl)butanoate is sourced from PubChem (CID 154459478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).