N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide

C32H37N3O5 — CID 12001735

About N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide

N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide (PubChem CID 12001735) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide
• PubChem CID: 12001735
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide
• SMILES: COCCOCc1cc(CN(C(=O)C2CNCC(=O)N2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1
• InChI: InChI=1S/C32H37N3O5/c1-38-13-14-40-22-24-15-23(16-29(17-24)39-2)21-34(27-11-12-27)32(37)30-19-33-20-31(36)35(30)28-10-6-9-26(18-28)25-7-4-3-5-8-25/h3-10,15-18,27,30,33H,11-14,19-22H2,1-2H3
• InChIKey: XBCXWXVUSZKOAT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide?

The IUPAC name of N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide (CID 12001735) is N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide is COCCOCc1cc(CN(C(=O)C2CNCC(=O)N2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1.

What is the InChIKey of N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide?

The InChIKey is XBCXWXVUSZKOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-38-13-14-40-22-24-15-23(16-29(17-24)39-2)21-34(27-11-12-27)32(37)30-19-33-20-31(36)35(30)28-10-6-9-26(18-28)25-7-4-3-5-8-25/h3-10,15-18,27,30,33H,11-14,19-22H2,1-2H3.

What are the key properties of N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide?

N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 12001735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).