1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid

C16H15N3O2 — CID 115543982

IUPAC1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid
SMILESCN(C)c1cccc(-n2cnc3c(C(=O)O)cccc32)c1
InChIInChI=1S/C16H15N3O2/c1-18(2)11-5-3-6-12(9-11)19-10-17-15-13(16(20)21)7-4-8-14(15)19/h3-10H,1-2H3,(H,20,21)
InChIKeyOYRQEVFGOPYATP-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.79
Rot. Bonds3

About 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid

1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid (PubChem CID 115543982) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid
PubChem CID115543982
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid
SMILESCN(C)c1cccc(-n2cnc3c(C(=O)O)cccc32)c1
InChIInChI=1S/C16H15N3O2/c1-18(2)11-5-3-6-12(9-11)19-10-17-15-13(16(20)21)7-4-8-14(15)19/h3-10H,1-2H3,(H,20,21)
InChIKeyOYRQEVFGOPYATP-UHFFFAOYSA-N
XLogP2.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)benzimidazole-4-carboxylic acid
CID 115542701
1-(4-ethylphenyl)benzimidazole-4-carboxylic acid
CID 115542688
1-(3-bromo-5-methoxyphenyl)benzimidazole-4-carboxylic acid
CID 82860467
1-[5-(benzimidazol-1-yl)-2-phenylphenyl]benzimidazole-4-carboxylic acid
CID 141290744
1-[3-(dimethylamino)phenyl]benzimidazol-5-amine
CID 115379111
1-(2,5-difluorophenyl)benzimidazole-4-carboxylic acid
CID 115542827
1-(5-bromo-4-fluoro-2-methylphenyl)benzimidazole-4-carboxylic acid
CID 107593291
3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline
CID 57381543
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid
CID 107800016
1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
CID 83019459
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid (CID 115543982) is 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid is CN(C)c1cccc(-n2cnc3c(C(=O)O)cccc32)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid?
The InChIKey is OYRQEVFGOPYATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-18(2)11-5-3-6-12(9-11)19-10-17-15-13(16(20)21)7-4-8-14(15)19/h3-10H,1-2H3,(H,20,21).
What are the key properties of 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid?
1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).