1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid

C14H18N2O2 — CID 113332159

IUPAC1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2c(C(=O)O)cccc2n1C(C)C
InChIInChI=1S/C14H18N2O2/c1-4-6-12-15-13-10(14(17)18)7-5-8-11(13)16(12)9(2)3/h5,7-9H,4,6H2,1-3H3,(H,17,18)
InChIKeyIORDVDRWPZAHDJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.27
Rot. Bonds4

About 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid

1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid (PubChem CID 113332159) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
PubChem CID113332159
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2c(C(=O)O)cccc2n1C(C)C
InChIInChI=1S/C14H18N2O2/c1-4-6-12-15-13-10(14(17)18)7-5-8-11(13)16(12)9(2)3/h5,7-9H,4,6H2,1-3H3,(H,17,18)
InChIKeyIORDVDRWPZAHDJ-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113332174
1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid
CID 115543429
1-(4-methylpentyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543581
2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543744
1-propan-2-yl-2-propylbenzimidazole-5-carboxylic acid
CID 43322841
1-(cyclobutylmethyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543043
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid
CID 84786616
4-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
CID 54919931
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775
1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 113332333
2-tert-butyl-1-(3-methylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 115542872

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid (CID 113332159) is 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid is CCCc1nc2c(C(=O)O)cccc2n1C(C)C.
What is the InChIKey of 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid?
The InChIKey is IORDVDRWPZAHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-6-12-15-13-10(14(17)18)7-5-8-11(13)16(12)9(2)3/h5,7-9H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid?
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 113332159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).