4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride

C26H33ClN6O3 — CID 159792931

IUPAC4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride
SMILESCN.CNC(=O)c1ccc(-c2cn(C)c(C)n2)cc1.Cc1nc(-c2ccc(C(=O)O)cc2)cn1C.Cl
InChIInChI=1S/C13H15N3O.C12H12N2O2.CH5N.ClH/c1-9-15-12(8-16(9)3)10-4-6-11(7-5-10)13(17)14-2;1-8-13-11(7-14(8)2)9-3-5-10(6-4-9)12(15)16;1-2;/h4-8H,1-3H3,(H,14,17);3-7H,1-2H3,(H,15,16);2H2,1H3;1H
InChIKeyPSDVWLLHZHCLLF-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.85
Rot. Bonds4

About 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride

4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride (PubChem CID 159792931) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride.

Molecular Properties

Compound Name4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride
PubChem CID159792931
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC Name4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride
SMILESCN.CNC(=O)c1ccc(-c2cn(C)c(C)n2)cc1.Cc1nc(-c2ccc(C(=O)O)cc2)cn1C.Cl
InChIInChI=1S/C13H15N3O.C12H12N2O2.CH5N.ClH/c1-9-15-12(8-16(9)3)10-4-6-11(7-5-10)13(17)14-2;1-8-13-11(7-14(8)2)9-3-5-10(6-4-9)12(15)16;1-2;/h4-8H,1-3H3,(H,14,17);3-7H,1-2H3,(H,15,16);2H2,1H3;1H
InChIKeyPSDVWLLHZHCLLF-UHFFFAOYSA-N
XLogP3.85
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,2-dimethylimidazol-4-yl)phenol
CID 138679602
4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid
CID 158856764
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
1-[4-(1,2-dimethylimidazol-4-yl)phenyl]-N-methylmethanamine
CID 59597770
CID 174689897
CID 174689897
4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoic acid
CID 164581256
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
N-methyl-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1483692
4-(4-aminophenyl)-N-methylbenzamide
CID 91665695
4-[7-(methylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 141417395
2-(4-carboxyphenyl)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 117128170
N-methyl-4-pyridin-2-ylbenzamide
CID 110464841

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride?
The IUPAC name of 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride (CID 159792931) is 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride.
What is the SMILES notation for 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride?
The canonical SMILES for 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride is CN.CNC(=O)c1ccc(-c2cn(C)c(C)n2)cc1.Cc1nc(-c2ccc(C(=O)O)cc2)cn1C.Cl.
What is the InChIKey of 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride?
The InChIKey is PSDVWLLHZHCLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.C12H12N2O2.CH5N.ClH/c1-9-15-12(8-16(9)3)10-4-6-11(7-5-10)13(17)14-2;1-8-13-11(7-14(8)2)9-3-5-10(6-4-9)12(15)16;1-2;/h4-8H,1-3H3,(H,14,17);3-7H,1-2H3,(H,15,16);2H2,1H3;1H.
What are the key properties of 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride?
4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride has a molecular weight of 513.04 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride is sourced from PubChem (CID 159792931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).