2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid

C21H22N2O4 — CID 113083261

IUPAC2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1cccc(CC(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)c1
InChIInChI=1S/C21H22N2O4/c1-15-5-4-6-16(13-15)14-19(24)22-9-11-23(12-10-22)20(25)17-7-2-3-8-18(17)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)
InChIKeyYTFXUSYOAFCMDC-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.22
Rot. Bonds4

About 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid

2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 113083261) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
PubChem CID113083261
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1cccc(CC(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)c1
InChIInChI=1S/C21H22N2O4/c1-15-5-4-6-16(13-15)14-19(24)22-9-11-23(12-10-22)20(25)17-7-2-3-8-18(17)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)
InChIKeyYTFXUSYOAFCMDC-UHFFFAOYSA-N
XLogP2.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078399
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110818367
2-(3-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 6469987
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
2-(3-methylphenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110818393
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113074118

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid (CID 113083261) is 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid is Cc1cccc(CC(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is YTFXUSYOAFCMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15-5-4-6-16(13-15)14-19(24)22-9-11-23(12-10-22)20(25)17-7-2-3-8-18(17)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27).
What are the key properties of 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid?
2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 113083261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).