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

C22H26N4O3 — CID 53055504

IUPAC1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)CCc2noc(COc3ccc(C)c(C)c3)n2)c1
InChIInChI=1S/C22H26N4O3/c1-15-6-5-7-18(12-15)23-22(27)26(4)11-10-20-24-21(29-25-20)14-28-19-9-8-16(2)17(3)13-19/h5-9,12-13H,10-11,14H2,1-4H3,(H,23,27)
InChIKeyQCYXYWIHNIVCCW-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.28
Rot. Bonds7

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

1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea (PubChem CID 53055504) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
PubChem CID53055504
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)CCc2noc(COc3ccc(C)c(C)c3)n2)c1
InChIInChI=1S/C22H26N4O3/c1-15-6-5-7-18(12-15)23-22(27)26(4)11-10-20-24-21(29-25-20)14-28-19-9-8-16(2)17(3)13-19/h5-9,12-13H,10-11,14H2,1-4H3,(H,23,27)
InChIKeyQCYXYWIHNIVCCW-UHFFFAOYSA-N
XLogP4.28
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055244
1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea
CID 53055399
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 20930883
3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055373
3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055493
1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055250
3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055435
1-[2-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)-1-methylurea
CID 53055523
N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclopropanecarboxamide
CID 50765630
1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
CID 53055221
N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826821
methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate
CID 53004665

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea (CID 53055504) is 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)CCc2noc(COc3ccc(C)c(C)c3)n2)c1.
What is the InChIKey of 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is QCYXYWIHNIVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-6-5-7-18(12-15)23-22(27)26(4)11-10-20-24-21(29-25-20)14-28-19-9-8-16(2)17(3)13-19/h5-9,12-13H,10-11,14H2,1-4H3,(H,23,27).
What are the key properties of 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea?
1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 394.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 53055504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).