1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea

C30H38FN3O2 — CID 142640409

About 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea (PubChem CID 142640409) has the molecular formula C30H38FN3O2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea
• PubChem CID: 142640409
• Molecular Formula: C30H38FN3O2
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.29
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea
• SMILES: CC(NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1)OCc1ccc(F)cc1
• InChI: InChI=1S/C30H38FN3O2/c1-20(2)26-12-9-13-27(21(3)4)29(26)34-30(35)32-18-28(24-10-7-6-8-11-24)33-22(5)36-19-23-14-16-25(31)17-15-23/h6-17,20-22,28,33H,18-19H2,1-5H3,(H2,32,34,35)
• InChIKey: QKXYKVRZRVYNLE-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea (CID 142640409) is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea is CC(NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1)OCc1ccc(F)cc1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea?

The InChIKey is QKXYKVRZRVYNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O2/c1-20(2)26-12-9-13-27(21(3)4)29(26)34-30(35)32-18-28(24-10-7-6-8-11-24)33-22(5)36-19-23-14-16-25(31)17-15-23/h6-17,20-22,28,33H,18-19H2,1-5H3,(H2,32,34,35).

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea?

1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea has a molecular weight of 491.65 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea is sourced from PubChem (CID 142640409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).