methyl 3-(benzimidazol-1-yl)butanoate

C12H14N2O2 — CID 43536389

IUPACmethyl 3-(benzimidazol-1-yl)butanoate
SMILESCOC(=O)CC(C)n1cnc2ccccc21
InChIInChI=1S/C12H14N2O2/c1-9(7-12(15)16-2)14-8-13-10-5-3-4-6-11(10)14/h3-6,8-9H,7H2,1-2H3
InChIKeyCIPOADMWIPYRAD-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.16
Rot. Bonds3

About methyl 3-(benzimidazol-1-yl)butanoate

methyl 3-(benzimidazol-1-yl)butanoate (PubChem CID 43536389) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 3-(benzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(benzimidazol-1-yl)butanoate
PubChem CID43536389
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 3-(benzimidazol-1-yl)butanoate
SMILESCOC(=O)CC(C)n1cnc2ccccc21
InChIInChI=1S/C12H14N2O2/c1-9(7-12(15)16-2)14-8-13-10-5-3-4-6-11(10)14/h3-6,8-9H,7H2,1-2H3
InChIKeyCIPOADMWIPYRAD-UHFFFAOYSA-N
XLogP2.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(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

Related Compounds

3-(benzimidazol-1-yl)butanoic acid
CID 6486725
methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate
CID 46429398
4-(benzimidazol-1-yl)pentan-2-ol
CID 64720389
methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate
CID 64705069
1-butan-2-ylbenzimidazole;hydrochloride
CID 56832397
4-(benzimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 64703858
methyl 3-(2-ethylbenzimidazol-1-yl)butanoate
CID 63106169
2-(benzimidazol-1-yl)-N-(3-methoxypropyl)propan-1-amine
CID 62564183
3-(benzimidazol-1-yl)-2-methylbutanoic acid
CID 79391700
N-[1-(benzimidazol-1-yl)ethyl]-N-ethylacetamide
CID 71618995
2-(benzimidazol-1-yl)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103876740
2-(benzimidazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 46604605

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzimidazol-1-yl)butanoate?
The IUPAC name of methyl 3-(benzimidazol-1-yl)butanoate (CID 43536389) is methyl 3-(benzimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 3-(benzimidazol-1-yl)butanoate?
The canonical SMILES for methyl 3-(benzimidazol-1-yl)butanoate is COC(=O)CC(C)n1cnc2ccccc21.
What is the InChIKey of methyl 3-(benzimidazol-1-yl)butanoate?
The InChIKey is CIPOADMWIPYRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(7-12(15)16-2)14-8-13-10-5-3-4-6-11(10)14/h3-6,8-9H,7H2,1-2H3.
What are the key properties of methyl 3-(benzimidazol-1-yl)butanoate?
methyl 3-(benzimidazol-1-yl)butanoate has a molecular weight of 218.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzimidazol-1-yl)butanoate is sourced from PubChem (CID 43536389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).