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

C21H22N4O2 — CID 17325317

IUPAC3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H22N4O2/c1-4-13-25(21(26)22-18-11-7-16(3)8-12-18)14-19-23-20(24-27-19)17-9-5-15(2)6-10-17/h4-12H,1,13-14H2,2-3H3,(H,22,26)
InChIKeySMFHRFHYNACELM-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.57
Rot. Bonds6

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

3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea (PubChem CID 17325317) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
PubChem CID17325317
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H22N4O2/c1-4-13-25(21(26)22-18-11-7-16(3)8-12-18)14-19-23-20(24-27-19)17-9-5-15(2)6-10-17/h4-12H,1,13-14H2,2-3H3,(H,22,26)
InChIKeySMFHRFHYNACELM-UHFFFAOYSA-N
XLogP4.57
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 8895595
3-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8835655
3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 6462165
3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 8895882
2-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8835731
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-prop-2-enylurea
CID 3164426
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea
CID 3164461
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
CID 8894556
2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylbenzamide
CID 8875297
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8836015
(2S)-2-(3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylpropanamide
CID 8894838
5-chloro-2-methoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8875248

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea (CID 17325317) is 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea?
The InChIKey is SMFHRFHYNACELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-13-25(21(26)22-18-11-7-16(3)8-12-18)14-19-23-20(24-27-19)17-9-5-15(2)6-10-17/h4-12H,1,13-14H2,2-3H3,(H,22,26).
What are the key properties of 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea?
3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea has a molecular weight of 362.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 17325317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).