1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea

C42H56N6O2 — CID 46868209

About 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea

1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea (PubChem CID 46868209) has the molecular formula C42H56N6O2 and a molecular weight of 676.95 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea.

Molecular Properties

• Compound Name: 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea
• PubChem CID: 46868209
• Molecular Formula: C42H56N6O2
• Molecular Weight: 676.95 g/mol
• Exact Mass: 676.45
• IUPAC Name: 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea
• SMILES: O=C(NCCCNCCCCNCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H56N6O2/c49-41(47-33-25-39(35-17-5-1-6-18-35)36-19-7-2-8-20-36)45-31-15-29-43-27-13-14-28-44-30-16-32-46-42(50)48-34-26-40(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-12,17-24,39-40,43-44H,13-16,25-34H2,(H2,45,47,49)(H2,46,48,50)
• InChIKey: NSFKHZGCJSIWPO-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 106.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.95
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
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-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea?

The IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea (CID 46868209) is 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea.

What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea?

The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea is O=C(NCCCNCCCCNCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea?

The InChIKey is NSFKHZGCJSIWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N6O2/c49-41(47-33-25-39(35-17-5-1-6-18-35)36-19-7-2-8-20-36)45-31-15-29-43-27-13-14-28-44-30-16-32-46-42(50)48-34-26-40(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-12,17-24,39-40,43-44H,13-16,25-34H2,(H2,45,47,49)(H2,46,48,50).

What are the key properties of 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea?

1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea has a molecular weight of 676.95 g/mol, XLogP of 6.77, 23 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea is sourced from PubChem (CID 46868209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).