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

C34H41N3O — CID 11628209

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

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3,3-diphenylpropyl)urea (PubChem CID 11628209) has the molecular formula C34H41N3O and a molecular weight of 507.72 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-(3,3-diphenylpropyl)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-(3,3-diphenylpropyl)urea
• PubChem CID: 11628209
• Molecular Formula: C34H41N3O
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.32
• IUPAC Name: 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3,3-diphenylpropyl)urea
• SMILES: O=C(NCCC(c1ccccc1)c1ccccc1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
• InChI: InChI=1S/C34H41N3O/c38-34(35-23-21-29(26-9-3-1-4-10-26)27-11-5-2-6-12-27)36-28-17-15-25(16-18-28)22-24-37-32-19-20-33(37)31-14-8-7-13-30(31)32/h1-14,25,28-29,32-33H,15-24H2,(H2,35,36,38)
• InChIKey: FEGTUNRYOFWNFW-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(3,3-diphenylpropyl)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-(3,3-diphenylpropyl)urea (CID 11628209) is 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3,3-diphenylpropyl)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-(3,3-diphenylpropyl)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-(3,3-diphenylpropyl)urea is O=C(NCCC(c1ccccc1)c1ccccc1)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-(3,3-diphenylpropyl)urea?

The InChIKey is FEGTUNRYOFWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O/c38-34(35-23-21-29(26-9-3-1-4-10-26)27-11-5-2-6-12-27)36-28-17-15-25(16-18-28)22-24-37-32-19-20-33(37)31-14-8-7-13-30(31)32/h1-14,25,28-29,32-33H,15-24H2,(H2,35,36,38).

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-(3,3-diphenylpropyl)urea?

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-(3,3-diphenylpropyl)urea has a molecular weight of 507.72 g/mol, XLogP of 7.35, 9 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-(3,3-diphenylpropyl)urea is sourced from PubChem (CID 11628209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).