phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate

C31H33N5O4 — CID 59292380

About phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate

phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate (PubChem CID 59292380) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate
• PubChem CID: 59292380
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate
• SMILES: Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCNCC2)n(CCCNC(=O)Oc2ccccc2)c1=O
• InChI: InChI=1S/C31H33N5O4/c1-23-11-8-9-16-26(23)36-27(24-12-4-2-5-13-24)28(29(37)34-21-18-32-19-22-34)35(31(36)39)20-10-17-33-30(38)40-25-14-6-3-7-15-25/h2-9,11-16,32H,10,17-22H2,1H3,(H,33,38)
• InChIKey: YWKFQZGWLBJJLG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 97.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate?

The IUPAC name of phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate (CID 59292380) is phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate.

What is the SMILES notation for phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate?

The canonical SMILES for phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate is Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCNCC2)n(CCCNC(=O)Oc2ccccc2)c1=O.

What is the InChIKey of phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate?

The InChIKey is YWKFQZGWLBJJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-23-11-8-9-16-26(23)36-27(24-12-4-2-5-13-24)28(29(37)34-21-18-32-19-22-34)35(31(36)39)20-10-17-33-30(38)40-25-14-6-3-7-15-25/h2-9,11-16,32H,10,17-22H2,1H3,(H,33,38).

What are the key properties of phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate?

phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate has a molecular weight of 539.64 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 59292380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).