4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid

C25H24N2O3 — CID 2051572

IUPAC4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C25H24N2O3/c28-24(21-8-10-22(11-9-21)25(29)30)27-16-14-26(15-17-27)23-12-6-20(7-13-23)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H,29,30)
InChIKeyZNICFBHNXRPHMH-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.94
Rot. Bonds5

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

4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 2051572) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
PubChem CID2051572
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C25H24N2O3/c28-24(21-8-10-22(11-9-21)25(29)30)27-16-14-26(15-17-27)23-12-6-20(7-13-23)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H,29,30)
InChIKeyZNICFBHNXRPHMH-UHFFFAOYSA-N
XLogP3.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051570
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
[4-[(tert-butylamino)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 59768410
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 8779428
phenyl-[4-[4-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 167174450
2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
CID 22399310
(4-benzylphenyl)-(3,4-dihydroxypiperidin-1-yl)methanone
CID 171558301
[4-(4-benzoylpiperazin-1-yl)phenyl]-pyridin-4-ylmethanone
CID 146590919
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid (CID 2051572) is 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is ZNICFBHNXRPHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-24(21-8-10-22(11-9-21)25(29)30)27-16-14-26(15-17-27)23-12-6-20(7-13-23)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H,29,30).
What are the key properties of 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid?
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 400.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2051572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).