1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

C22H26N4O3 — CID 100746776

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)16-11-9-15(10-12-16)20-24-19(29-25-20)14-26(4)21(27)23-17-7-6-8-18(13-17)28-5/h6-13H,14H2,1-5H3,(H,23,27)
InChIKeyKYGAAJSTNZSMAU-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.71
Rot. Bonds5

About 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (PubChem CID 100746776) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
PubChem CID100746776
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)16-11-9-15(10-12-16)20-24-19(29-25-20)14-26(4)21(27)23-17-7-6-8-18(13-17)28-5/h6-13H,14H2,1-5H3,(H,23,27)
InChIKeyKYGAAJSTNZSMAU-UHFFFAOYSA-N
XLogP4.71
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea with MolForge

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Related Compounds

1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 8895902
(2R)-2-(4-tert-butylphenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 97267380
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 100754342
3-(3-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 8895627
3-(4-fluorophenyl)-1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6462162
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6463833
N-(3-methoxyphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3160339
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea
CID 17275377
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 6473072
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide
CID 100750251
3-(3-chlorophenyl)-1-cyclohexyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 17275392

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CID 100746776) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is COc1cccc(NC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The InChIKey is KYGAAJSTNZSMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2,3)16-11-9-15(10-12-16)20-24-19(29-25-20)14-26(4)21(27)23-17-7-6-8-18(13-17)28-5/h6-13H,14H2,1-5H3,(H,23,27).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea has a molecular weight of 394.48 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 100746776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).