3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid

C16H23N3O2 — CID 82770270

IUPAC3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
SMILESCC(C)N(CCn1cnc2ccc(C(=O)O)cc21)C(C)C
InChIInChI=1S/C16H23N3O2/c1-11(2)19(12(3)4)8-7-18-10-17-14-6-5-13(16(20)21)9-15(14)18/h5-6,9-12H,7-8H2,1-4H3,(H,20,21)
InChIKeyUGGCJIQXDMSZDH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.85
Rot. Bonds6

About 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid

3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid (PubChem CID 82770270) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
PubChem CID82770270
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
SMILESCC(C)N(CCn1cnc2ccc(C(=O)O)cc21)C(C)C
InChIInChI=1S/C16H23N3O2/c1-11(2)19(12(3)4)8-7-18-10-17-14-6-5-13(16(20)21)9-15(14)18/h5-6,9-12H,7-8H2,1-4H3,(H,20,21)
InChIKeyUGGCJIQXDMSZDH-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
CID 113494199
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 82791170
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82790494
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid
CID 82769086
3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82790795
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377

Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid (CID 82770270) is 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid is CC(C)N(CCn1cnc2ccc(C(=O)O)cc21)C(C)C.
What is the InChIKey of 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is UGGCJIQXDMSZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)19(12(3)4)8-7-18-10-17-14-6-5-13(16(20)21)9-15(14)18/h5-6,9-12H,7-8H2,1-4H3,(H,20,21).
What are the key properties of 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid?
3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82770270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).