[[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea

C14H18FN3O3 — CID 168532103

IUPAC[[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(COCC2CCCO2)c(F)c1
InChIInChI=1S/C14H18FN3O3/c15-13-6-10(7-17-18-14(16)19)3-4-11(13)8-20-9-12-2-1-5-21-12/h3-4,6-7,12H,1-2,5,8-9H2,(H3,16,18,19)
InChIKeyHPIKXSLAHDFJBU-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.52
Rot. Bonds6

About [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea

[[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea (PubChem CID 168532103) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea
PubChem CID168532103
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name[[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(COCC2CCCO2)c(F)c1
InChIInChI=1S/C14H18FN3O3/c15-13-6-10(7-17-18-14(16)19)3-4-11(13)8-20-9-12-2-1-5-21-12/h3-4,6-7,12H,1-2,5,8-9H2,(H3,16,18,19)
InChIKeyHPIKXSLAHDFJBU-UHFFFAOYSA-N
XLogP1.52
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(cyclopentyloxymethyl)-3-fluorophenyl]methylideneamino]urea
CID 168532079
[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea
CID 168534500
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532134
[[3-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168532086
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
[3-(oxolan-2-ylmethoxymethyl)phenyl]methylidenehydrazine
CID 168529344
[[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168533209
4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde
CID 97294037
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8990291
4-fluoro-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]benzamide
CID 94833161

Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea (CID 168532103) is [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(COCC2CCCO2)c(F)c1.
What is the InChIKey of [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea?
The InChIKey is HPIKXSLAHDFJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c15-13-6-10(7-17-18-14(16)19)3-4-11(13)8-20-9-12-2-1-5-21-12/h3-4,6-7,12H,1-2,5,8-9H2,(H3,16,18,19).
What are the key properties of [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea?
[[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea has a molecular weight of 295.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168532103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).