3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea

C16H23FN2O2 — CID 91905737

IUPAC3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea
SMILESCCCN(CC1CCOC1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H23FN2O2/c1-2-8-19(11-14-7-9-21-12-14)16(20)18-10-13-3-5-15(17)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,18,20)
InChIKeySBTHWBJQTGBDTD-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.78
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea

3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea (PubChem CID 91905737) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea
PubChem CID91905737
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea
SMILESCCCN(CC1CCOC1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H23FN2O2/c1-2-8-19(11-14-7-9-21-12-14)16(20)18-10-13-3-5-15(17)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,18,20)
InChIKeySBTHWBJQTGBDTD-UHFFFAOYSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea (CID 91905737) is 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea is CCCN(CC1CCOC1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea?
The InChIKey is SBTHWBJQTGBDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-8-19(11-14-7-9-21-12-14)16(20)18-10-13-3-5-15(17)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,18,20).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea?
3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea has a molecular weight of 294.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)-1-propylurea is sourced from PubChem (CID 91905737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).