3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea

C31H32N4O5 — CID 3919297

About 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea

3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea (PubChem CID 3919297) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
• PubChem CID: 3919297
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(CCCNC(=O)Nc2ccccc2OC)c2ccc(Oc3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H32N4O5/c1-38-25-17-13-23(14-18-25)33-31(37)35(24-15-19-27(20-16-24)40-26-9-4-3-5-10-26)22-8-21-32-30(36)34-28-11-6-7-12-29(28)39-2/h3-7,9-20H,8,21-22H2,1-2H3,(H,33,37)(H2,32,34,36)
• InChIKey: MIHPGBAXIXEZEL-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea?

The IUPAC name of 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea (CID 3919297) is 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea.

What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea?

The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea is COc1ccc(NC(=O)N(CCCNC(=O)Nc2ccccc2OC)c2ccc(Oc3ccccc3)cc2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea?

The InChIKey is MIHPGBAXIXEZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-38-25-17-13-23(14-18-25)33-31(37)35(24-15-19-27(20-16-24)40-26-9-4-3-5-10-26)22-8-21-32-30(36)34-28-11-6-7-12-29(28)39-2/h3-7,9-20H,8,21-22H2,1-2H3,(H,33,37)(H2,32,34,36).

What are the key properties of 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea?

3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea has a molecular weight of 540.62 g/mol, XLogP of 6.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 3919297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).