4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

C26H28N4O2 — CID 46347748

IUPAC4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N4O2/c31-25(32)22-11-13-23(14-12-22)28-26(27-16-15-21-7-3-1-4-8-21)30-19-17-29(18-20-30)24-9-5-2-6-10-24/h1-14H,15-20H2,(H,27,28)(H,31,32)
InChIKeyVBOMSOORGGRANA-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.22
Rot. Bonds6

About 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid (PubChem CID 46347748) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
PubChem CID46347748
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N4O2/c31-25(32)22-11-13-23(14-12-22)28-26(27-16-15-21-7-3-1-4-8-21)30-19-17-29(18-20-30)24-9-5-2-6-10-24/h1-14H,15-20H2,(H,27,28)(H,31,32)
InChIKeyVBOMSOORGGRANA-UHFFFAOYSA-N
XLogP4.22
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059981
4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 46347784
4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 92711527
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46347832
4-[[N-benzyl-C-[4-(4-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059941
4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060103
3-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46354188
4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059950
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060043
4-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347819

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid (CID 46347748) is 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid is O=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The InChIKey is VBOMSOORGGRANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c31-25(32)22-11-13-23(14-12-22)28-26(27-16-15-21-7-3-1-4-8-21)30-19-17-29(18-20-30)24-9-5-2-6-10-24/h1-14H,15-20H2,(H,27,28)(H,31,32).
What are the key properties of 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid has a molecular weight of 428.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).