ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate

C15H20N2O2 — CID 79474874

IUPACethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate
SMILESCCOC(=O)C(c1nc2ccc(C)cc2[nH]1)C(C)C
InChIInChI=1S/C15H20N2O2/c1-5-19-15(18)13(9(2)3)14-16-11-7-6-10(4)8-12(11)17-14/h6-9,13H,5H2,1-4H3,(H,16,17)
InChIKeyFHIFVONBYPHRAK-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.17
Rot. Bonds4

About ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate

ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate (PubChem CID 79474874) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate
PubChem CID79474874
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate
SMILESCCOC(=O)C(c1nc2ccc(C)cc2[nH]1)C(C)C
InChIInChI=1S/C15H20N2O2/c1-5-19-15(18)13(9(2)3)14-16-11-7-6-10(4)8-12(11)17-14/h6-9,13H,5H2,1-4H3,(H,16,17)
InChIKeyFHIFVONBYPHRAK-UHFFFAOYSA-N
XLogP3.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate
CID 82336165
methanol;(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 143560224
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921
(1R,2R)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 1090298
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
1-(6-methyl-1H-benzimidazol-2-yl)ethylphosphonic acid
CID 23453418
3-methyl-1-(6-methyl-1H-benzimidazol-2-yl)butan-1-amine
CID 43379497
2-[(2R)-1-methoxypropan-2-yl]-6-methyl-1H-benzimidazole
CID 143794586
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
ethyl 2-[(6-methyl-1H-benzimidazol-2-yl)amino]acetate
CID 82562533
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate (CID 79474874) is ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate is CCOC(=O)C(c1nc2ccc(C)cc2[nH]1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate?
The InChIKey is FHIFVONBYPHRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-5-19-15(18)13(9(2)3)14-16-11-7-6-10(4)8-12(11)17-14/h6-9,13H,5H2,1-4H3,(H,16,17).
What are the key properties of ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate?
ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate has a molecular weight of 260.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate is sourced from PubChem (CID 79474874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).