1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea

C21H22N4O2 — CID 50778075

IUPAC1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2noc(/C=C/c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-14-22-21(26)23-18-11-9-17(10-12-18)20-24-19(27-25-20)13-8-16-6-4-15(2)5-7-16/h4-13H,3,14H2,1-2H3,(H2,22,23,26)/b13-8+
InChIKeyYDPHNCHXPKNZFT-MDWZMJQESA-N
MW362.43 g/mol
LogP4.75
Rot. Bonds6

About 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea

1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea (PubChem CID 50778075) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
PubChem CID50778075
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2noc(/C=C/c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-14-22-21(26)23-18-11-9-17(10-12-18)20-24-19(27-25-20)13-8-16-6-4-15(2)5-7-16/h4-13H,3,14H2,1-2H3,(H2,22,23,26)/b13-8+
InChIKeyYDPHNCHXPKNZFT-MDWZMJQESA-N
XLogP4.75
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea with MolForge

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Related Compounds

1-[3-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 75972989
1-[3-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 53005895
1-propyl-3-[3-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 53209900
1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 46321276
1-[4-(2,5-dimethyl-1,3-oxazol-4-yl)phenyl]-3-propylurea
CID 110642590
4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-propylbenzamide
CID 17218767
5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
CID 3128917
1-methyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
CID 3164417
1-[2-(4-chlorophenyl)ethyl]-3-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778245
1-(2-methylimidazo[1,2-a]pyridin-6-yl)-3-propylurea
CID 110749166
1-[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 53005886
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-propylacetamide
CID 25238298

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The IUPAC name of 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea (CID 50778075) is 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The canonical SMILES for 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(-c2noc(/C=C/c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The InChIKey is YDPHNCHXPKNZFT-MDWZMJQESA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-14-22-21(26)23-18-11-9-17(10-12-18)20-24-19(27-25-20)13-8-16-6-4-15(2)5-7-16/h4-13H,3,14H2,1-2H3,(H2,22,23,26)/b13-8+.
What are the key properties of 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea has a molecular weight of 362.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea is sourced from PubChem (CID 50778075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).