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

C27H37BrN2O2 — CID 108881989

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea (PubChem CID 108881989) has the molecular formula C27H37BrN2O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
• PubChem CID: 108881989
• Molecular Formula: C27H37BrN2O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
• SMILES: CCC(NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C27H37BrN2O2/c1-5-24(21-12-11-19-9-6-7-10-20(19)17-21)30-26(31)29-15-8-16-32-25-14-13-22(18-23(25)28)27(2,3)4/h11-14,17-18,24H,5-10,15-16H2,1-4H3,(H2,29,30,31)
• InChIKey: QBEPVIABBBHYSU-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	6.84
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-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea?

The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea (CID 108881989) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea.

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

The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea is CCC(NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)c1ccc2c(c1)CCCC2.

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

The InChIKey is QBEPVIABBBHYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O2/c1-5-24(21-12-11-19-9-6-7-10-20(19)17-21)30-26(31)29-15-8-16-32-25-14-13-22(18-23(25)28)27(2,3)4/h11-14,17-18,24H,5-10,15-16H2,1-4H3,(H2,29,30,31).

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea has a molecular weight of 501.51 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea is sourced from PubChem (CID 108881989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).