methyl 2-(2-methylbenzimidazol-1-yl)butanoate

C13H16N2O2 — CID 4000704

IUPACmethyl 2-(2-methylbenzimidazol-1-yl)butanoate
SMILESCCC(C(=O)OC)n1c(C)nc2ccccc21
InChIInChI=1S/C13H16N2O2/c1-4-11(13(16)17-3)15-9(2)14-10-7-5-6-8-12(10)15/h5-8,11H,4H2,1-3H3
InChIKeyHOOOPJRKQTZVLY-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-(2-methylbenzimidazol-1-yl)butanoate

methyl 2-(2-methylbenzimidazol-1-yl)butanoate (PubChem CID 4000704) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-(2-methylbenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-methylbenzimidazol-1-yl)butanoate
PubChem CID4000704
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 2-(2-methylbenzimidazol-1-yl)butanoate
SMILESCCC(C(=O)OC)n1c(C)nc2ccccc21
InChIInChI=1S/C13H16N2O2/c1-4-11(13(16)17-3)15-9(2)14-10-7-5-6-8-12(10)15/h5-8,11H,4H2,1-3H3
InChIKeyHOOOPJRKQTZVLY-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-aminobenzimidazol-1-yl)butanoate
CID 82358918
2-(2-methylbenzimidazol-1-yl)propanoic acid
CID 5236849
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669
methyl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate
CID 82359524
ethyl 2-(4-amino-2-methylbenzimidazol-1-yl)butanoate
CID 82067094
2-[2-(4-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82144650
2-(2-methylbenzimidazol-1-yl)-N-prop-2-enylpropanamide
CID 78913706
methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate
CID 91659946
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
3-(2-methylbenzimidazol-1-yl)butan-2-amine
CID 61351774
N-[(4-fluorophenyl)methyl]-2-(2-methylbenzimidazol-1-yl)propanamide
CID 134102969
(2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methylbenzimidazol-1-yl)propanamide
CID 125440172

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylbenzimidazol-1-yl)butanoate?
The IUPAC name of methyl 2-(2-methylbenzimidazol-1-yl)butanoate (CID 4000704) is methyl 2-(2-methylbenzimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-(2-methylbenzimidazol-1-yl)butanoate?
The canonical SMILES for methyl 2-(2-methylbenzimidazol-1-yl)butanoate is CCC(C(=O)OC)n1c(C)nc2ccccc21.
What is the InChIKey of methyl 2-(2-methylbenzimidazol-1-yl)butanoate?
The InChIKey is HOOOPJRKQTZVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-11(13(16)17-3)15-9(2)14-10-7-5-6-8-12(10)15/h5-8,11H,4H2,1-3H3.
What are the key properties of methyl 2-(2-methylbenzimidazol-1-yl)butanoate?
methyl 2-(2-methylbenzimidazol-1-yl)butanoate has a molecular weight of 232.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylbenzimidazol-1-yl)butanoate is sourced from PubChem (CID 4000704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).