1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea

C22H24N4O4 — CID 3164461

IUPAC1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea
SMILESC=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccccc1C
InChIInChI=1S/C22H24N4O4/c1-5-12-26(22(27)23-17-9-7-6-8-15(17)2)14-20-24-21(25-30-20)16-10-11-18(28-3)19(13-16)29-4/h5-11,13H,1,12,14H2,2-4H3,(H,23,27)
InChIKeyMGDLZYBCNYJMCX-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.28
Rot. Bonds8

About 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea

1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea (PubChem CID 3164461) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea
PubChem CID3164461
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea
SMILESC=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccccc1C
InChIInChI=1S/C22H24N4O4/c1-5-12-26(22(27)23-17-9-7-6-8-15(17)2)14-20-24-21(25-30-20)16-10-11-18(28-3)19(13-16)29-4/h5-11,13H,1,12,14H2,2-4H3,(H,23,27)
InChIKeyMGDLZYBCNYJMCX-UHFFFAOYSA-N
XLogP4.28
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-prop-2-enylurea
CID 3164426
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-N-prop-2-enylacetamide
CID 8874568
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-prop-2-enylpropanamide
CID 8836373
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea
CID 17275889
3,4-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 18524783
3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 8895882
3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 17325317
3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 6462165
3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 8895595
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 3159518
5-chloro-2-methoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8875248
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(4-fluorophenyl)urea
CID 17275398

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea?
The IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea (CID 3164461) is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea.
What is the SMILES notation for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea?
The canonical SMILES for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea is C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccccc1C.
What is the InChIKey of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea?
The InChIKey is MGDLZYBCNYJMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-5-12-26(22(27)23-17-9-7-6-8-15(17)2)14-20-24-21(25-30-20)16-10-11-18(28-3)19(13-16)29-4/h5-11,13H,1,12,14H2,2-4H3,(H,23,27).
What are the key properties of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea?
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea has a molecular weight of 408.46 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea is sourced from PubChem (CID 3164461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).