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

C30H38FN3O2 — CID 142640409

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea
SMILESCC(NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1)OCc1ccc(F)cc1
InChIInChI=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)
InChIKeyQKXYKVRZRVYNLE-UHFFFAOYSA-N
MW491.65 g/mol
LogP7.09
Rot. Bonds11

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 Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea
PubChem CID142640409
Molecular FormulaC30H38FN3O2
Molecular Weight491.65 g/mol
Exact Mass491.29
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea
SMILESCC(NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1)OCc1ccc(F)cc1
InChIInChI=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)
InChIKeyQKXYKVRZRVYNLE-UHFFFAOYSA-N
XLogP7.09
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).