3-benzyl-5-ethylimidazole-4-carboxylic acid

C13H14N2O2 — CID 130117883

IUPAC3-benzyl-5-ethylimidazole-4-carboxylic acid
SMILESCCc1ncn(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-2-11-12(13(16)17)15(9-14-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17)
InChIKeyYWSNAHORSRPUMT-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.19
Rot. Bonds4

About 3-benzyl-5-ethylimidazole-4-carboxylic acid

3-benzyl-5-ethylimidazole-4-carboxylic acid (PubChem CID 130117883) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-benzyl-5-ethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-ethylimidazole-4-carboxylic acid
PubChem CID130117883
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-benzyl-5-ethylimidazole-4-carboxylic acid
SMILESCCc1ncn(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-2-11-12(13(16)17)15(9-14-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17)
InChIKeyYWSNAHORSRPUMT-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-5-ethylimidazol-4-amine
CID 58192367
3-[(4-chlorophenyl)methyl]-5-ethyl-N,N-dimethylimidazole-4-carboxamide
CID 142039265
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
1-benzyl-5-chloroimidazole-4-carboxylic acid
CID 68558649
3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82301541
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid
CID 68665396
2-[(5-amino-3-benzylimidazole-4-carbonyl)amino]acetic acid
CID 14199032
1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone
CID 82697978
2-(1-benzyl-5-methylimidazol-4-yl)ethanamine
CID 14375242
N-(3-benzyl-5-phenylimidazol-4-yl)acetamide
CID 166206532
3-[(5-ethyl-2-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82306920

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-ethylimidazole-4-carboxylic acid?
The IUPAC name of 3-benzyl-5-ethylimidazole-4-carboxylic acid (CID 130117883) is 3-benzyl-5-ethylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-ethylimidazole-4-carboxylic acid?
The canonical SMILES for 3-benzyl-5-ethylimidazole-4-carboxylic acid is CCc1ncn(Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-benzyl-5-ethylimidazole-4-carboxylic acid?
The InChIKey is YWSNAHORSRPUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-11-12(13(16)17)15(9-14-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17).
What are the key properties of 3-benzyl-5-ethylimidazole-4-carboxylic acid?
3-benzyl-5-ethylimidazole-4-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 130117883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).