ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate

C15H20N2O2 — CID 79474556

IUPACethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate
SMILESCCOC(=O)C(c1nc2ccccc2n1C)C(C)C
InChIInChI=1S/C15H20N2O2/c1-5-19-15(18)13(10(2)3)14-16-11-8-6-7-9-12(11)17(14)4/h6-10,13H,5H2,1-4H3
InChIKeyQFWHNYMPXOBCSY-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.88
Rot. Bonds4

About ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate

ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate (PubChem CID 79474556) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate
PubChem CID79474556
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate
SMILESCCOC(=O)C(c1nc2ccccc2n1C)C(C)C
InChIInChI=1S/C15H20N2O2/c1-5-19-15(18)13(10(2)3)14-16-11-8-6-7-9-12(11)17(14)4/h6-10,13H,5H2,1-4H3
InChIKeyQFWHNYMPXOBCSY-UHFFFAOYSA-N
XLogP2.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
CID 83441215
ethyl 2-(1-propylbenzimidazol-2-yl)propanoate
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N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
(2S)-2-amino-3,3-dimethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]butanamide
CID 119890012
1-(1-methylbenzimidazol-2-yl)butan-1-ol
CID 17027803
(1R)-1-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 40639273
ethyl 2-(1-ethylbenzimidazol-2-yl)-4-methylpentanoate
CID 79480772
ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
CID 79472323
2-methoxy-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 751110
2-(4-ethoxyphenyl)-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 95772905
ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
N-[1-(1-methylbenzimidazol-2-yl)ethyl]butan-1-amine
CID 43192433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate (CID 79474556) is ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate is CCOC(=O)C(c1nc2ccccc2n1C)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate?
The InChIKey is QFWHNYMPXOBCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-5-19-15(18)13(10(2)3)14-16-11-8-6-7-9-12(11)17(14)4/h6-10,13H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate?
ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate has a molecular weight of 260.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate is sourced from PubChem (CID 79474556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).