1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea

C22H26BrClN2O2 — CID 108882363

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea (PubChem CID 108882363) has the molecular formula C22H26BrClN2O2 and a molecular weight of 465.82 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
• PubChem CID: 108882363
• Molecular Formula: C22H26BrClN2O2
• Molecular Weight: 465.82 g/mol
• Exact Mass: 464.09
• IUPAC Name: 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
• SMILES: CC(NC(=O)NCCCOc1ccc(Br)cc1Cl)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H26BrClN2O2/c1-15(17-8-7-16-5-2-3-6-18(16)13-17)26-22(27)25-11-4-12-28-21-10-9-19(23)14-20(21)24/h7-10,13-15H,2-6,11-12H2,1H3,(H2,25,26,27)
• InChIKey: OZWUUGNYNJYISJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.82
LogP ≤ 5	5.81
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-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea?

The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea (CID 108882363) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea.

What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea?

The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea is CC(NC(=O)NCCCOc1ccc(Br)cc1Cl)c1ccc2c(c1)CCCC2.

What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea?

The InChIKey is OZWUUGNYNJYISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O2/c1-15(17-8-7-16-5-2-3-6-18(16)13-17)26-22(27)25-11-4-12-28-21-10-9-19(23)14-20(21)24/h7-10,13-15H,2-6,11-12H2,1H3,(H2,25,26,27).

What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea?

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea has a molecular weight of 465.82 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea is sourced from PubChem (CID 108882363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).