3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid

C14H16N2O2 — CID 114101518

IUPAC3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
SMILESCCC1(Cn2cnc3cccc(C(=O)O)c32)CC1
InChIInChI=1S/C14H16N2O2/c1-2-14(6-7-14)8-16-9-15-11-5-3-4-10(12(11)16)13(17)18/h3-5,9H,2,6-8H2,1H3,(H,17,18)
InChIKeyHYYFTZJCIXEXRS-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.92
Rot. Bonds4

About 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid

3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 114101518) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
PubChem CID114101518
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
SMILESCCC1(Cn2cnc3cccc(C(=O)O)c32)CC1
InChIInChI=1S/C14H16N2O2/c1-2-14(6-7-14)8-16-9-15-11-5-3-4-10(12(11)16)13(17)18/h3-5,9H,2,6-8H2,1H3,(H,17,18)
InChIKeyHYYFTZJCIXEXRS-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
CID 112577230
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114400968
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417
3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 107297656
3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid
CID 106176228
3-[2-(methylsulfamoyl)ethyl]benzimidazole-4-carboxylic acid
CID 106339628

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid (CID 114101518) is 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid is CCC1(Cn2cnc3cccc(C(=O)O)c32)CC1.
What is the InChIKey of 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is HYYFTZJCIXEXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-14(6-7-14)8-16-9-15-11-5-3-4-10(12(11)16)13(17)18/h3-5,9H,2,6-8H2,1H3,(H,17,18).
What are the key properties of 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid?
3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 114101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).