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

C25H24N2O3 — CID 2051570

IUPAC3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C25H24N2O3/c28-24(21-7-4-8-22(18-21)25(29)30)27-15-13-26(14-16-27)23-11-9-20(10-12-23)17-19-5-2-1-3-6-19/h1-12,18H,13-17H2,(H,29,30)
InChIKeyULPDTRBLNXACRG-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.94
Rot. Bonds5

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

3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 2051570) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
PubChem CID2051570
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C25H24N2O3/c28-24(21-7-4-8-22(18-21)25(29)30)27-15-13-26(14-16-27)23-11-9-20(10-12-23)17-19-5-2-1-3-6-19/h1-12,18H,13-17H2,(H,29,30)
InChIKeyULPDTRBLNXACRG-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

4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
CID 22399310
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
1-[4-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 8004468
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
phenyl-[4-[4-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 167174450
N-butan-2-yl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109051475
N-cyclohexyl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109052171
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid (CID 2051570) is 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)c1.
What is the InChIKey of 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is ULPDTRBLNXACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-24(21-7-4-8-22(18-21)25(29)30)27-15-13-26(14-16-27)23-11-9-20(10-12-23)17-19-5-2-1-3-6-19/h1-12,18H,13-17H2,(H,29,30).
What are the key properties of 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid?
3-[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 3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2051570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).