3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea

C15H18FN3O2 — CID 127266309

IUPAC3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea
SMILESCN(CC1CCCOC1)C(=O)Nc1cc(C#N)ccc1F
InChIInChI=1S/C15H18FN3O2/c1-19(9-12-3-2-6-21-10-12)15(20)18-14-7-11(8-17)4-5-13(14)16/h4-5,7,12H,2-3,6,9-10H2,1H3,(H,18,20)
InChIKeyJRXCXWLDDWSUMM-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.59
Rot. Bonds3

About 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea

3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea (PubChem CID 127266309) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea
PubChem CID127266309
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea
SMILESCN(CC1CCCOC1)C(=O)Nc1cc(C#N)ccc1F
InChIInChI=1S/C15H18FN3O2/c1-19(9-12-3-2-6-21-10-12)15(20)18-14-7-11(8-17)4-5-13(14)16/h4-5,7,12H,2-3,6,9-10H2,1H3,(H,18,20)
InChIKeyJRXCXWLDDWSUMM-UHFFFAOYSA-N
XLogP2.59
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63713162
3-cyclobutyl-1-methyl-1-(oxan-3-ylmethyl)urea
CID 115618287
3-cyano-N-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63708026
1-(4-cyanophenyl)-N-methyl-N-(oxan-3-ylmethyl)methanesulfonamide
CID 63707699
4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile
CID 63712020
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
3-(3-chloro-2-methylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875829
3-[2-[cyclopentyl(methyl)amino]phenyl]-1-methyl-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 97061195
3-(3,5-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875836
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925
2-bromo-4-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113257549

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea?
The IUPAC name of 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea (CID 127266309) is 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea.
What is the SMILES notation for 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea?
The canonical SMILES for 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea is CN(CC1CCCOC1)C(=O)Nc1cc(C#N)ccc1F.
What is the InChIKey of 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea?
The InChIKey is JRXCXWLDDWSUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-19(9-12-3-2-6-21-10-12)15(20)18-14-7-11(8-17)4-5-13(14)16/h4-5,7,12H,2-3,6,9-10H2,1H3,(H,18,20).
What are the key properties of 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea?
3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea has a molecular weight of 291.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-fluorophenyl)-1-methyl-1-(oxan-3-ylmethyl)urea is sourced from PubChem (CID 127266309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).