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

C23H27N5O2 — CID 46347831

IUPAC4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
SMILESCc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-18-3-5-19(6-4-18)17-25-23(26-21-9-7-20(8-10-21)22(29)30)28-15-13-27(14-16-28)12-2-11-24/h3-10H,2,12-17H2,1H3,(H,25,26)(H,29,30)
InChIKeyFBVFZDXKWKXBFR-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.19
Rot. Bonds6

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

4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid (PubChem CID 46347831) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
PubChem CID46347831
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
SMILESCc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-18-3-5-19(6-4-18)17-25-23(26-21-9-7-20(8-10-21)22(29)30)28-15-13-27(14-16-28)12-2-11-24/h3-10H,2,12-17H2,1H3,(H,25,26)(H,29,30)
InChIKeyFBVFZDXKWKXBFR-UHFFFAOYSA-N
XLogP3.19
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.19
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'}

Analyze 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid (CID 46347831) is 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid is Cc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The InChIKey is FBVFZDXKWKXBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-18-3-5-19(6-4-18)17-25-23(26-21-9-7-20(8-10-21)22(29)30)28-15-13-27(14-16-28)12-2-11-24/h3-10H,2,12-17H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid?
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid has a molecular weight of 405.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).