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

C21H23FN4O3 — CID 53055523

IUPAC1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea
SMILESCc1ccc(OCc2nc(CCN(C)C(=O)Nc3ccc(F)cc3)no2)c(C)c1
InChIInChI=1S/C21H23FN4O3/c1-14-4-9-18(15(2)12-14)28-13-20-24-19(25-29-20)10-11-26(3)21(27)23-17-7-5-16(22)6-8-17/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyJVLICVQBGQIVQT-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.11
Rot. Bonds7

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

1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea (PubChem CID 53055523) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea
PubChem CID53055523
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea
SMILESCc1ccc(OCc2nc(CCN(C)C(=O)Nc3ccc(F)cc3)no2)c(C)c1
InChIInChI=1S/C21H23FN4O3/c1-14-4-9-18(15(2)12-14)28-13-20-24-19(25-29-20)10-11-26(3)21(27)23-17-7-5-16(22)6-8-17/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyJVLICVQBGQIVQT-UHFFFAOYSA-N
XLogP4.11
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055493
1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea
CID 53055399
3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055435
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-(2,4-dimethylphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055339
3-fluoro-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 50765623
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 20930883
N-[4-methyl-2-[methyl-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]sulfamoyl]phenyl]acetamide
CID 53056068
4-fluoro-N-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765653
methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate
CID 53004665
1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055250

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea (CID 53055523) is 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea is Cc1ccc(OCc2nc(CCN(C)C(=O)Nc3ccc(F)cc3)no2)c(C)c1.
What is the InChIKey of 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea?
The InChIKey is JVLICVQBGQIVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-14-4-9-18(15(2)12-14)28-13-20-24-19(25-29-20)10-11-26(3)21(27)23-17-7-5-16(22)6-8-17/h4-9,12H,10-11,13H2,1-3H3,(H,23,27).
What are the key properties of 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea?
1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 398.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 53055523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).