1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea

C39H66N6O2 — CID 139954193

About 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139954193) has the molecular formula C39H66N6O2 and a molecular weight of 651.00 g/mol. Its IUPAC name is 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
• PubChem CID: 139954193
• Molecular Formula: C39H66N6O2
• Molecular Weight: 651.00 g/mol
• Exact Mass: 650.52
• IUPAC Name: 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
• SMILES: CCCCCN(CCCC)CCCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCCN(CCCC)CCCCC)c2)c1
• InChI: InChI=1S/C39H66N6O2/c1-5-9-13-27-44(25-11-7-3)29-17-23-40-38(46)42-36-21-15-19-34(32-36)31-35-20-16-22-37(33-35)43-39(47)41-24-18-30-45(26-12-8-4)28-14-10-6-2/h15-16,19-22,32-33H,5-14,17-18,23-31H2,1-4H3,(H2,40,42,46)(H2,41,43,47)
• InChIKey: XJLQWTWUDPDPKM-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 88.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.00
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	4
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 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea?

The IUPAC name of 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139954193) is 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCN(CCCC)CCCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCCN(CCCC)CCCCC)c2)c1.

What is the InChIKey of 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea?

The InChIKey is XJLQWTWUDPDPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N6O2/c1-5-9-13-27-44(25-11-7-3)29-17-23-40-38(46)42-36-21-15-19-34(32-36)31-35-20-16-22-37(33-35)43-39(47)41-24-18-30-45(26-12-8-4)28-14-10-6-2/h15-16,19-22,32-33H,5-14,17-18,23-31H2,1-4H3,(H2,40,42,46)(H2,41,43,47).

What are the key properties of 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea?

1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 651.00 g/mol, XLogP of 8.89, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139954193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).