1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea

C18H21FN2O4 — CID 144932805

IUPAC1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)c1cccc(OC)c1COc1cc(C)c(F)cc1C
InChIInChI=1S/C18H21FN2O4/c1-11-9-17(12(2)8-14(11)19)25-10-13-15(21(23)18(22)20-3)6-5-7-16(13)24-4/h5-9,23H,10H2,1-4H3,(H,20,22)
InChIKeyARYFINGSLBIYPQ-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.57
Rot. Bonds5

About 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea

1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea (PubChem CID 144932805) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea
PubChem CID144932805
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)c1cccc(OC)c1COc1cc(C)c(F)cc1C
InChIInChI=1S/C18H21FN2O4/c1-11-9-17(12(2)8-14(11)19)25-10-13-15(21(23)18(22)20-3)6-5-7-16(13)24-4/h5-9,23H,10H2,1-4H3,(H,20,22)
InChIKeyARYFINGSLBIYPQ-UHFFFAOYSA-N
XLogP3.57
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 129039023
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate
CID 129039072
methyl N-[3-ethoxy-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129039069
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 129038909
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
CID 129038985
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543
methyl N-[2-[(2-chloro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 129038769
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309
methyl N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 126587835

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea (CID 144932805) is 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea is CNC(=O)N(O)c1cccc(OC)c1COc1cc(C)c(F)cc1C.
What is the InChIKey of 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea?
The InChIKey is ARYFINGSLBIYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-11-9-17(12(2)8-14(11)19)25-10-13-15(21(23)18(22)20-3)6-5-7-16(13)24-4/h5-9,23H,10H2,1-4H3,(H,20,22).
What are the key properties of 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea?
1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea has a molecular weight of 348.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 144932805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).