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

C23H29ClN2O2 — CID 108883405

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

1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea (PubChem CID 108883405) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
• PubChem CID: 108883405
• Molecular Formula: C23H29ClN2O2
• Molecular Weight: 400.95 g/mol
• Exact Mass: 400.19
• IUPAC Name: 1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
• SMILES: CCC(NC(=O)NCCCOc1ccccc1Cl)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H29ClN2O2/c1-2-21(19-13-12-17-8-3-4-9-18(17)16-19)26-23(27)25-14-7-15-28-22-11-6-5-10-20(22)24/h5-6,10-13,16,21H,2-4,7-9,14-15H2,1H3,(H2,25,26,27)
• InChIKey: MKQHUFJFWDCGJG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.95
LogP ≤ 5	5.44
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-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea?

The IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea (CID 108883405) is 1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea.

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

The canonical SMILES for 1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea is CCC(NC(=O)NCCCOc1ccccc1Cl)c1ccc2c(c1)CCCC2.

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

The InChIKey is MKQHUFJFWDCGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-2-21(19-13-12-17-8-3-4-9-18(17)16-19)26-23(27)25-14-7-15-28-22-11-6-5-10-20(22)24/h5-6,10-13,16,21H,2-4,7-9,14-15H2,1H3,(H2,25,26,27).

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

1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea has a molecular weight of 400.95 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea is sourced from PubChem (CID 108883405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).