3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid

C16H23N3O2 — CID 115933127

IUPAC3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid
SMILESCC(C)CC(CN(C)C)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H23N3O2/c1-11(2)8-12(9-18(3)4)19-10-17-14-7-5-6-13(15(14)19)16(20)21/h5-7,10-12H,8-9H2,1-4H3,(H,20,21)
InChIKeyZIPAYBHRWPVYMB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.88
Rot. Bonds6

About 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid

3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid (PubChem CID 115933127) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid
PubChem CID115933127
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid
SMILESCC(C)CC(CN(C)C)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H23N3O2/c1-11(2)8-12(9-18(3)4)19-10-17-14-7-5-6-13(15(14)19)16(20)21/h5-7,10-12H,8-9H2,1-4H3,(H,20,21)
InChIKeyZIPAYBHRWPVYMB-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-octan-4-ylbenzimidazole-4-carboxylic acid
CID 106020665
3-(1-phenylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933338
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
CID 112577152
3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
CID 115933104
3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid
CID 115933112
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
1-[1-(dimethylamino)-4-methylpentan-2-yl]-7-methylbenzimidazol-2-amine
CID 115552380
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid
CID 83895169
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101518

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid (CID 115933127) is 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid is CC(C)CC(CN(C)C)n1cnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid?
The InChIKey is ZIPAYBHRWPVYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)8-12(9-18(3)4)19-10-17-14-7-5-6-13(15(14)19)16(20)21/h5-7,10-12H,8-9H2,1-4H3,(H,20,21).
What are the key properties of 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid?
3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).