1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea

C28H37N3O — CID 11640584

About 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea (PubChem CID 11640584) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea
• PubChem CID: 11640584
• Molecular Formula: C28H37N3O
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.29
• IUPAC Name: 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea
• SMILES: O=C(NCCCc1ccccc1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
• InChI: InChI=1S/C28H37N3O/c32-28(29-19-6-9-21-7-2-1-3-8-21)30-23-14-12-22(13-15-23)18-20-31-26-16-17-27(31)25-11-5-4-10-24(25)26/h1-5,7-8,10-11,22-23,26-27H,6,9,12-20H2,(H2,29,30,32)
• InChIKey: YJEPPKPZGWQSCO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea?

The IUPAC name of 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea (CID 11640584) is 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea.

What is the SMILES notation for 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea?

The canonical SMILES for 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea is O=C(NCCCc1ccccc1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1.

What is the InChIKey of 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea?

The InChIKey is YJEPPKPZGWQSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c32-28(29-19-6-9-21-7-2-1-3-8-21)30-23-14-12-22(13-15-23)18-20-31-26-16-17-27(31)25-11-5-4-10-24(25)26/h1-5,7-8,10-11,22-23,26-27H,6,9,12-20H2,(H2,29,30,32).

What are the key properties of 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea?

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea has a molecular weight of 431.62 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 11640584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).