3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea

C21H23FN4O5 — CID 53055493

IUPAC3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)CCc2noc(COc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H23FN4O5/c1-26(21(27)23-15-6-9-17(28-2)18(12-15)29-3)11-10-19-24-20(31-25-19)13-30-16-7-4-14(22)5-8-16/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyFERAVNLTZBDIGM-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.51
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea

3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea (PubChem CID 53055493) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
PubChem CID53055493
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)CCc2noc(COc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H23FN4O5/c1-26(21(27)23-15-6-9-17(28-2)18(12-15)29-3)11-10-19-24-20(31-25-19)13-30-16-7-4-14(22)5-8-16/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyFERAVNLTZBDIGM-UHFFFAOYSA-N
XLogP3.51
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea with MolForge

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Related Compounds

1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea
CID 53055523
1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea
CID 53055399
4-fluoro-N-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765729
methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate
CID 53004665
1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 53055504
3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055244
3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055435
N-[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-fluoro-N-methylbenzamide
CID 50765719
3,5-dimethoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765669
2,6-difluoro-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765620
1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055250
1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
CID 53055221

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea (CID 53055493) is 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea is COc1ccc(NC(=O)N(C)CCc2noc(COc3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?
The InChIKey is FERAVNLTZBDIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5/c1-26(21(27)23-15-6-9-17(28-2)18(12-15)29-3)11-10-19-24-20(31-25-19)13-30-16-7-4-14(22)5-8-16/h4-9,12H,10-11,13H2,1-3H3,(H,23,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?
3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea has a molecular weight of 430.44 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea is sourced from PubChem (CID 53055493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).