1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea

C32H44N6O2 — CID 71047850

About 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea

1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea (PubChem CID 71047850) has the molecular formula C32H44N6O2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea.

Molecular Properties

• Compound Name: 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea
• PubChem CID: 71047850
• Molecular Formula: C32H44N6O2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.35
• IUPAC Name: 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea
• SMILES: CC(NC(=O)N(CCCCN)NC(=O)c1ccc(CN2CCN(C(C)C)CC2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C32H44N6O2/c1-24(2)37-21-19-36(20-22-37)23-26-13-15-28(16-14-26)31(39)35-38(18-7-6-17-33)32(40)34-25(3)29-12-8-10-27-9-4-5-11-30(27)29/h4-5,8-16,24-25H,6-7,17-23,33H2,1-3H3,(H,34,40)(H,35,39)
• InChIKey: YYZBRASAUKCNNN-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 93.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea?

The IUPAC name of 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea (CID 71047850) is 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea.

What is the SMILES notation for 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea?

The canonical SMILES for 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea is CC(NC(=O)N(CCCCN)NC(=O)c1ccc(CN2CCN(C(C)C)CC2)cc1)c1cccc2ccccc12.

What is the InChIKey of 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea?

The InChIKey is YYZBRASAUKCNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O2/c1-24(2)37-21-19-36(20-22-37)23-26-13-15-28(16-14-26)31(39)35-38(18-7-6-17-33)32(40)34-25(3)29-12-8-10-27-9-4-5-11-30(27)29/h4-5,8-16,24-25H,6-7,17-23,33H2,1-3H3,(H,34,40)(H,35,39).

What are the key properties of 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea?

1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea has a molecular weight of 544.74 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea is sourced from PubChem (CID 71047850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).