4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide

C31H33N7O3 — CID 59690198

About 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 59690198) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide
• PubChem CID: 59690198
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide
• SMILES: Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)C(c2ccccc2)C1
• InChI: InChI=1S/C31H33N7O3/c1-23-8-5-6-13-27(23)35-30(33-22-32)37-14-15-38(28(21-37)24-9-3-2-4-10-24)31(40)34-26-12-7-11-25(20-26)29(39)36-16-18-41-19-17-36/h2-13,20,28H,14-19,21H2,1H3,(H,33,35)(H,34,40)
• InChIKey: AMIQFIXOIQWHOW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 113.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide?

The IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide (CID 59690198) is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide?

The canonical SMILES for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)C(c2ccccc2)C1.

What is the InChIKey of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide?

The InChIKey is AMIQFIXOIQWHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-23-8-5-6-13-27(23)35-30(33-22-32)37-14-15-38(28(21-37)24-9-3-2-4-10-24)31(40)34-26-12-7-11-25(20-26)29(39)36-16-18-41-19-17-36/h2-13,20,28H,14-19,21H2,1H3,(H,33,35)(H,34,40).

What are the key properties of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide?

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59690198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).