2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide

C34H52N6O3 — CID 18965140

About 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide

2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide (PubChem CID 18965140) has the molecular formula C34H52N6O3 and a molecular weight of 592.83 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide.

Molecular Properties

• Compound Name: 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
• PubChem CID: 18965140
• Molecular Formula: C34H52N6O3
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.41
• IUPAC Name: 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
• SMILES: CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)NCCCN(C)C)C1
• InChI: InChI=1S/C34H52N6O3/c1-5-7-15-24-37(25-16-8-6-2)33(42)38-26-27-39(31(28-38)32(41)35-22-17-23-36(3)4)34(43)40(29-18-11-9-12-19-29)30-20-13-10-14-21-30/h9-14,18-21,31H,5-8,15-17,22-28H2,1-4H3,(H,35,41)
• InChIKey: JFKDUYULPCAKKB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide?

The IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide (CID 18965140) is 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide.

What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide?

The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide is CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)NCCCN(C)C)C1.

What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide?

The InChIKey is JFKDUYULPCAKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O3/c1-5-7-15-24-37(25-16-8-6-2)33(42)38-26-27-39(31(28-38)32(41)35-22-17-23-36(3)4)34(43)40(29-18-11-9-12-19-29)30-20-13-10-14-21-30/h9-14,18-21,31H,5-8,15-17,22-28H2,1-4H3,(H,35,41).

What are the key properties of 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide?

2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide has a molecular weight of 592.83 g/mol, XLogP of 5.80, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide is sourced from PubChem (CID 18965140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).