1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea

C20H23FN2O2 — CID 38279896

IUPAC1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H23FN2O2/c21-18-8-6-16(7-9-18)14-22-19(24)23-15-20(10-12-25-13-11-20)17-4-2-1-3-5-17/h1-9H,10-15H2,(H2,22,23,24)
InChIKeyXYJCHUXSMFSRQC-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.37
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea

1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea (PubChem CID 38279896) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea
PubChem CID38279896
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H23FN2O2/c21-18-8-6-16(7-9-18)14-22-19(24)23-15-20(10-12-25-13-11-20)17-4-2-1-3-5-17/h1-9H,10-15H2,(H2,22,23,24)
InChIKeyXYJCHUXSMFSRQC-UHFFFAOYSA-N
XLogP3.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea (CID 38279896) is 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea is O=C(NCc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The InChIKey is XYJCHUXSMFSRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-18-8-6-16(7-9-18)14-22-19(24)23-15-20(10-12-25-13-11-20)17-4-2-1-3-5-17/h1-9H,10-15H2,(H2,22,23,24).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea has a molecular weight of 342.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea is sourced from PubChem (CID 38279896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).