1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid

C16H23N3O2 — CID 115543429

IUPAC1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2c(C(=O)O)cccc2n1CC(C)N(C)C
InChIInChI=1S/C16H23N3O2/c1-5-7-14-17-15-12(16(20)21)8-6-9-13(15)19(14)10-11(2)18(3)4/h6,8-9,11H,5,7,10H2,1-4H3,(H,20,21)
InChIKeyXNTOOIZSSJDQQA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.64
Rot. Bonds6

About 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid

1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid (PubChem CID 115543429) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid
PubChem CID115543429
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2c(C(=O)O)cccc2n1CC(C)N(C)C
InChIInChI=1S/C16H23N3O2/c1-5-7-14-17-15-12(16(20)21)8-6-9-13(15)19(14)10-11(2)18(3)4/h6,8-9,11H,5,7,10H2,1-4H3,(H,20,21)
InChIKeyXNTOOIZSSJDQQA-UHFFFAOYSA-N
XLogP2.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113332174
1-(4-methylpentyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543581
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775
1-(cyclobutylmethyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543043
1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 113332333
2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543744
2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid
CID 84786616
2-(4-amino-2-propylbenzimidazol-1-yl)acetic acid
CID 67202043
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
2-ethyl-1-(2-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543008

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid (CID 115543429) is 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid is CCCc1nc2c(C(=O)O)cccc2n1CC(C)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid?
The InChIKey is XNTOOIZSSJDQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-7-14-17-15-12(16(20)21)8-6-9-13(15)19(14)10-11(2)18(3)4/h6,8-9,11H,5,7,10H2,1-4H3,(H,20,21).
What are the key properties of 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid?
1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).