1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea

C21H25FN2O2 — CID 38279939

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCCc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H25FN2O2/c22-19-8-6-17(7-9-19)10-13-23-20(25)24-16-21(11-14-26-15-12-21)18-4-2-1-3-5-18/h1-9H,10-16H2,(H2,23,24,25)
InChIKeyBBVPJTPMMUOFIQ-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.42
Rot. Bonds6

About 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea

1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea (PubChem CID 38279939) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea
PubChem CID38279939
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCCc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H25FN2O2/c22-19-8-6-17(7-9-19)10-13-23-20(25)24-16-21(11-14-26-15-12-21)18-4-2-1-3-5-18/h1-9H,10-16H2,(H2,23,24,25)
InChIKeyBBVPJTPMMUOFIQ-UHFFFAOYSA-N
XLogP3.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea (CID 38279939) is 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea is O=C(NCCc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The InChIKey is BBVPJTPMMUOFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c22-19-8-6-17(7-9-19)10-13-23-20(25)24-16-21(11-14-26-15-12-21)18-4-2-1-3-5-18/h1-9H,10-16H2,(H2,23,24,25).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea has a molecular weight of 356.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea is sourced from PubChem (CID 38279939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).