4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

C25H27N5O2 — CID 46347819

IUPAC4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
SMILESCc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H27N5O2/c1-19-5-7-20(8-6-19)18-27-25(28-22-11-9-21(10-12-22)24(31)32)30-16-14-29(15-17-30)23-4-2-3-13-26-23/h2-13H,14-18H2,1H3,(H,27,28)(H,31,32)
InChIKeyIATOMEQNLVQNOE-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.88
Rot. Bonds5

About 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid (PubChem CID 46347819) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
PubChem CID46347819
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
SMILESCc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H27N5O2/c1-19-5-7-20(8-6-19)18-27-25(28-22-11-9-21(10-12-22)24(31)32)30-16-14-29(15-17-30)23-4-2-3-13-26-23/h2-13H,14-18H2,1H3,(H,27,28)(H,31,32)
InChIKeyIATOMEQNLVQNOE-UHFFFAOYSA-N
XLogP3.88
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347734
4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347828
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347831
4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060134
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059950
4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide
CID 4118042
4-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea
CID 135771482

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid (CID 46347819) is 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid is Cc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The InChIKey is IATOMEQNLVQNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-19-5-7-20(8-6-19)18-27-25(28-22-11-9-21(10-12-22)24(31)32)30-16-14-29(15-17-30)23-4-2-3-13-26-23/h2-13H,14-18H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).