3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea

C16H19F2N3O3 — CID 87361368

IUPAC3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea
SMILESN#CNC(=O)N(CCCOC1CCCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2N3O3/c17-13-6-5-12(10-14(13)18)21(16(22)20-11-19)7-3-9-24-15-4-1-2-8-23-15/h5-6,10,15H,1-4,7-9H2,(H,20,22)
InChIKeyZNAJLDAAQYSBEO-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.90
Rot. Bonds6

About 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea

3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea (PubChem CID 87361368) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea.

Molecular Properties

Compound Name3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea
PubChem CID87361368
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea
SMILESN#CNC(=O)N(CCCOC1CCCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2N3O3/c17-13-6-5-12(10-14(13)18)21(16(22)20-11-19)7-3-9-24-15-4-1-2-8-23-15/h5-6,10,15H,1-4,7-9H2,(H,20,22)
InChIKeyZNAJLDAAQYSBEO-UHFFFAOYSA-N
XLogP2.90
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
4-[methyl-[10-(oxan-2-yloxy)decyl]amino]benzaldehyde
CID 102266200
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
6-(oxan-2-yloxy)-2-(2,3,4-trifluorophenyl)hexanehydrazide
CID 142606883
(E)-1-(2,5-difluorophenyl)-6-(oxan-2-yloxy)-3-phenylhex-2-en-1-one
CID 59303190
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-9-(oxan-2-yloxy)nonanamide
CID 69164862
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
(2S)-2-[3-(2,4-difluorophenyl)sulfanylpropoxy]oxane
CID 124565486
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate
CID 161319819

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea?
The IUPAC name of 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea (CID 87361368) is 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea.
What is the SMILES notation for 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea?
The canonical SMILES for 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea is N#CNC(=O)N(CCCOC1CCCCO1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea?
The InChIKey is ZNAJLDAAQYSBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c17-13-6-5-12(10-14(13)18)21(16(22)20-11-19)7-3-9-24-15-4-1-2-8-23-15/h5-6,10,15H,1-4,7-9H2,(H,20,22).
What are the key properties of 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea?
3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea has a molecular weight of 339.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(3,4-difluorophenyl)-1-[3-(oxan-2-yloxy)propyl]urea is sourced from PubChem (CID 87361368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).