N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide

C21H23N5O — CID 658366

IUPACN'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide
SMILESCc1ccc(N(/C=N/C#N)CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N5O/c1-18-7-9-20(10-8-18)26(17-23-16-22)15-21(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-10,17H,11-15H2,1H3/b23-17+
InChIKeyZOODZPXDUJEASP-HAVVHWLPSA-N
MW361.45 g/mol
LogP2.66
Rot. Bonds5

About N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide

N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide (PubChem CID 658366) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide.

Molecular Properties

Compound NameN'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide
PubChem CID658366
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide
SMILESCc1ccc(N(/C=N/C#N)CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N5O/c1-18-7-9-20(10-8-18)26(17-23-16-22)15-21(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-10,17H,11-15H2,1H3/b23-17+
InChIKeyZOODZPXDUJEASP-HAVVHWLPSA-N
XLogP2.66
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide 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 N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide?
The IUPAC name of N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide (CID 658366) is N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide.
What is the SMILES notation for N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide?
The canonical SMILES for N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide is Cc1ccc(N(/C=N/C#N)CC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide?
The InChIKey is ZOODZPXDUJEASP-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H23N5O/c1-18-7-9-20(10-8-18)26(17-23-16-22)15-21(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-10,17H,11-15H2,1H3/b23-17+.
What are the key properties of N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide?
N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide has a molecular weight of 361.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N-(4-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanimidamide is sourced from PubChem (CID 658366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).