1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea

C17H25FN2O2 — CID 122558645

IUPAC1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea
SMILESCCN(C(=O)NCCCc1ccccc1F)C1CCOCC1
InChIInChI=1S/C17H25FN2O2/c1-2-20(15-9-12-22-13-10-15)17(21)19-11-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H,19,21)
InChIKeySVJGFSPQRDBSCO-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.97
Rot. Bonds6

About 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea

1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea (PubChem CID 122558645) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea
PubChem CID122558645
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea
SMILESCCN(C(=O)NCCCc1ccccc1F)C1CCOCC1
InChIInChI=1S/C17H25FN2O2/c1-2-20(15-9-12-22-13-10-15)17(21)19-11-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H,19,21)
InChIKeySVJGFSPQRDBSCO-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea?
The IUPAC name of 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea (CID 122558645) is 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea.
What is the SMILES notation for 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea?
The canonical SMILES for 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea is CCN(C(=O)NCCCc1ccccc1F)C1CCOCC1.
What is the InChIKey of 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea?
The InChIKey is SVJGFSPQRDBSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-2-20(15-9-12-22-13-10-15)17(21)19-11-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H,19,21).
What are the key properties of 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea?
1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea has a molecular weight of 308.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-fluorophenyl)propyl]-1-(oxan-4-yl)urea is sourced from PubChem (CID 122558645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).