benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate

C35H35N7O3 — CID 59689684

About benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate

benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 59689684) has the molecular formula C35H35N7O3 and a molecular weight of 601.71 g/mol. Its IUPAC name is benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate
• PubChem CID: 59689684
• Molecular Formula: C35H35N7O3
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.28
• IUPAC Name: benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate
• SMILES: Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2cccc(CNC(=O)OCc3ccccc3)c2)C(c2ccccc2)C1
• InChI: InChI=1S/C35H35N7O3/c1-26-11-8-9-18-31(26)40-33(38-25-36)41-19-20-42(32(23-41)29-15-6-3-7-16-29)34(43)39-30-17-10-14-28(21-30)22-37-35(44)45-24-27-12-4-2-5-13-27/h2-18,21,32H,19-20,22-24H2,1H3,(H,37,44)(H,38,40)(H,39,43)
• InChIKey: UTLHGPSLOJQWIU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 122.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
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 benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate?

The IUPAC name of benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate (CID 59689684) is benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate.

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

The canonical SMILES for benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2cccc(CNC(=O)OCc3ccccc3)c2)C(c2ccccc2)C1.

What is the InChIKey of benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate?

The InChIKey is UTLHGPSLOJQWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O3/c1-26-11-8-9-18-31(26)40-33(38-25-36)41-19-20-42(32(23-41)29-15-6-3-7-16-29)34(43)39-30-17-10-14-28(21-30)22-37-35(44)45-24-27-12-4-2-5-13-27/h2-18,21,32H,19-20,22-24H2,1H3,(H,37,44)(H,38,40)(H,39,43).

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

benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 601.71 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 59689684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).