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

C19H20N2O3 — CID 2051711

IUPAC4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cccc(N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C19H20N2O3/c1-14-3-2-4-17(13-14)20-9-11-21(12-10-20)18(22)15-5-7-16(8-6-15)19(23)24/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyPKCOZXSXDYDFGU-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.66
Rot. Bonds3

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

4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 2051711) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
PubChem CID2051711
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cccc(N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C19H20N2O3/c1-14-3-2-4-17(13-14)20-9-11-21(12-10-20)18(22)15-5-7-16(8-6-15)19(23)24/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyPKCOZXSXDYDFGU-UHFFFAOYSA-N
XLogP2.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
(3,4-difluorophenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17465933
[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867
[4-(3,5-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113075595
[4-(3-methylphenyl)piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 35875973
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid (CID 2051711) is 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid is Cc1cccc(N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is PKCOZXSXDYDFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-14-3-2-4-17(13-14)20-9-11-21(12-10-20)18(22)15-5-7-16(8-6-15)19(23)24/h2-8,13H,9-12H2,1H3,(H,23,24).
What are the key properties of 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid?
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2051711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).