2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid

C15H16N4O2 — CID 63295630

IUPAC2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2n1Cc1nccn1C
InChIInChI=1S/C15H16N4O2/c1-3-13-17-11-8-10(15(20)21)4-5-12(11)19(13)9-14-16-6-7-18(14)2/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyJNTLFMLHHBQBHH-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.08
Rot. Bonds4

About 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid

2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 63295630) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID63295630
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2n1Cc1nccn1C
InChIInChI=1S/C15H16N4O2/c1-3-13-17-11-8-10(15(20)21)4-5-12(11)19(13)9-14-16-6-7-18(14)2/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyJNTLFMLHHBQBHH-UHFFFAOYSA-N
XLogP2.08
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 63295630) is 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is CCc1nc2cc(C(=O)O)ccc2n1Cc1nccn1C.
What is the InChIKey of 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JNTLFMLHHBQBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-13-17-11-8-10(15(20)21)4-5-12(11)19(13)9-14-16-6-7-18(14)2/h4-8H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 63295630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).