3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid

C15H18N2O2 — CID 112577070

IUPAC3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2cccc(C(=O)O)c2n1CC1CC1
InChIInChI=1S/C15H18N2O2/c1-2-4-13-16-12-6-3-5-11(15(18)19)14(12)17(13)9-10-7-8-10/h3,5-6,10H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyHCWNKTBBNUXXKT-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.10
Rot. Bonds5

About 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid

3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid (PubChem CID 112577070) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid
PubChem CID112577070
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2cccc(C(=O)O)c2n1CC1CC1
InChIInChI=1S/C15H18N2O2/c1-2-4-13-16-12-6-3-5-11(15(18)19)14(12)17(13)9-10-7-8-10/h3,5-6,10H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyHCWNKTBBNUXXKT-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
CID 106842855
3-cyclobutyl-2-propylbenzimidazole-4-carboxylic acid
CID 112577260
3-cyclohexyl-2-propylbenzimidazole-4-carboxylic acid
CID 115932845
1-(cyclobutylmethyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543043
3-(2-methylbutan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 115932628
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
3-(1-methylcyclopropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113485834
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
2-ethyl-3-(4-hydroxycyclohexyl)benzimidazole-4-carboxylic acid
CID 104966802
2-(2-chloroethyl)-7-methyl-1-[(4-methylcyclohexyl)methyl]benzimidazole
CID 115553467
3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 106188849
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid (CID 112577070) is 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid is CCCc1nc2cccc(C(=O)O)c2n1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid?
The InChIKey is HCWNKTBBNUXXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-4-13-16-12-6-3-5-11(15(18)19)14(12)17(13)9-10-7-8-10/h3,5-6,10H,2,4,7-9H2,1H3,(H,18,19).
What are the key properties of 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid?
3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).