3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea

C15H21FN2O2 — CID 91914985

IUPAC3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
SMILESCN(CC1CCOCC1)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C15H21FN2O2/c1-18(11-12-5-7-20-8-6-12)15(19)17-10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,17,19)
InChIKeyURHYGWGPRHCABB-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.39
Rot. Bonds4

About 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea

3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea (PubChem CID 91914985) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
PubChem CID91914985
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
SMILESCN(CC1CCOCC1)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C15H21FN2O2/c1-18(11-12-5-7-20-8-6-12)15(19)17-10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,17,19)
InChIKeyURHYGWGPRHCABB-UHFFFAOYSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
3-[(3-fluorophenyl)methyl]-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea
CID 71686940
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
2-(3-fluorophenyl)-N-(oxan-4-ylmethyl)acetamide
CID 110736416
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266895
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
2-[(3-fluorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63100231
2-amino-N-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785705
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
4-fluoro-2-iodo-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 113344764
3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 114831430

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea (CID 91914985) is 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea is CN(CC1CCOCC1)C(=O)NCc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea?
The InChIKey is URHYGWGPRHCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-18(11-12-5-7-20-8-6-12)15(19)17-10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,17,19).
What are the key properties of 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea?
3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea has a molecular weight of 280.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 91914985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).