2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid

C15H16N4O2 — CID 115933365

IUPAC2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1Cc1nccn1C
InChIInChI=1S/C15H16N4O2/c1-3-12-17-11-6-4-5-10(15(20)21)14(11)19(12)9-13-16-7-8-18(13)2/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyMGHULIJPHCSFPT-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.08
Rot. Bonds4

About 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid

2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115933365) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115933365
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1Cc1nccn1C
InChIInChI=1S/C15H16N4O2/c1-3-12-17-11-6-4-5-10(15(20)21)14(11)19(12)9-13-16-7-8-18(13)2/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyMGHULIJPHCSFPT-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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Related Compounds

2-ethyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308
2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933362
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543615
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115932648
3-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106346772
2-ethyl-3-(4-hydroxycyclohexyl)benzimidazole-4-carboxylic acid
CID 104966802

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid (CID 115933365) is 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1Cc1nccn1C.
What is the InChIKey of 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is MGHULIJPHCSFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-12-17-11-6-4-5-10(15(20)21)14(11)19(12)9-13-16-7-8-18(13)2/h4-8H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid?
2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-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-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).