methyl 3-(2-ethylbenzimidazol-1-yl)butanoate

C14H18N2O2 — CID 63106169

IUPACmethyl 3-(2-ethylbenzimidazol-1-yl)butanoate
SMILESCCc1nc2ccccc2n1C(C)CC(=O)OC
InChIInChI=1S/C14H18N2O2/c1-4-13-15-11-7-5-6-8-12(11)16(13)10(2)9-14(17)18-3/h5-8,10H,4,9H2,1-3H3
InChIKeyPHTYAAKNIHQWBQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.72
Rot. Bonds4

About methyl 3-(2-ethylbenzimidazol-1-yl)butanoate

methyl 3-(2-ethylbenzimidazol-1-yl)butanoate (PubChem CID 63106169) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 3-(2-ethylbenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-ethylbenzimidazol-1-yl)butanoate
PubChem CID63106169
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 3-(2-ethylbenzimidazol-1-yl)butanoate
SMILESCCc1nc2ccccc2n1C(C)CC(=O)OC
InChIInChI=1S/C14H18N2O2/c1-4-13-15-11-7-5-6-8-12(11)16(13)10(2)9-14(17)18-3/h5-8,10H,4,9H2,1-3H3
InChIKeyPHTYAAKNIHQWBQ-UHFFFAOYSA-N
XLogP2.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylbenzimidazol-1-yl)-2-methylbutanehydrazide
CID 79405139
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methyl 3-(benzimidazol-1-yl)butanoate
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ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
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1-but-3-en-2-yl-2-ethylbenzimidazole
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2-ethyl-1-[(1R)-1-phenylethyl]benzimidazole
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CID 751074
2-(2-ethylbenzimidazol-1-yl)-2-phenylethanamine
CID 63105228
1-(2-ethylbenzimidazol-1-yl)ethanone
CID 45078254
N-methyl-2-(2-propylbenzimidazol-1-yl)propan-1-amine
CID 112632401
(2S)-2-(2-propylbenzimidazol-1-yl)propanoic acid
CID 7424145
N-ethyl-2-(2-propylbenzimidazol-1-yl)propan-1-amine
CID 112632434

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylbenzimidazol-1-yl)butanoate?
The IUPAC name of methyl 3-(2-ethylbenzimidazol-1-yl)butanoate (CID 63106169) is methyl 3-(2-ethylbenzimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 3-(2-ethylbenzimidazol-1-yl)butanoate?
The canonical SMILES for methyl 3-(2-ethylbenzimidazol-1-yl)butanoate is CCc1nc2ccccc2n1C(C)CC(=O)OC.
What is the InChIKey of methyl 3-(2-ethylbenzimidazol-1-yl)butanoate?
The InChIKey is PHTYAAKNIHQWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-13-15-11-7-5-6-8-12(11)16(13)10(2)9-14(17)18-3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of methyl 3-(2-ethylbenzimidazol-1-yl)butanoate?
methyl 3-(2-ethylbenzimidazol-1-yl)butanoate has a molecular weight of 246.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylbenzimidazol-1-yl)butanoate is sourced from PubChem (CID 63106169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).