2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid

C21H24N2O3 — CID 2051643

IUPAC2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cc(C)c(N2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1C
InChIInChI=1S/C21H24N2O3/c1-14-12-16(3)19(13-15(14)2)22-8-10-23(11-9-22)20(24)17-6-4-5-7-18(17)21(25)26/h4-7,12-13H,8-11H2,1-3H3,(H,25,26)
InChIKeyDLJZWJJUFWIGBU-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.27
Rot. Bonds3

About 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid

2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 2051643) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid
PubChem CID2051643
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cc(C)c(N2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1C
InChIInChI=1S/C21H24N2O3/c1-14-12-16(3)19(13-15(14)2)22-8-10-23(11-9-22)20(24)17-6-4-5-7-18(17)21(25)26/h4-7,12-13H,8-11H2,1-3H3,(H,25,26)
InChIKeyDLJZWJJUFWIGBU-UHFFFAOYSA-N
XLogP3.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
[4-(2-bromophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 113079338
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
1-[5-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1152757
(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
(2-anilinophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259352
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 134514041

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid (CID 2051643) is 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid is Cc1cc(C)c(N2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1C.
What is the InChIKey of 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is DLJZWJJUFWIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-12-16(3)19(13-15(14)2)22-8-10-23(11-9-22)20(24)17-6-4-5-7-18(17)21(25)26/h4-7,12-13H,8-11H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid?
2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2051643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).