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

C17H22N4O2 — CID 6462165

IUPAC3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1nc(-c2ccccc2)no1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H22N4O2/c1-5-11-21(16(22)19-17(2,3)4)12-14-18-15(20-23-14)13-9-7-6-8-10-13/h5-10H,1,11-12H2,2-4H3,(H,19,22)
InChIKeyVOQNGTRUYNNHKN-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.23
Rot. Bonds5

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

3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea (PubChem CID 6462165) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
PubChem CID6462165
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1nc(-c2ccccc2)no1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H22N4O2/c1-5-11-21(16(22)19-17(2,3)4)12-14-18-15(20-23-14)13-9-7-6-8-10-13/h5-10H,1,11-12H2,2-4H3,(H,19,22)
InChIKeyVOQNGTRUYNNHKN-UHFFFAOYSA-N
XLogP3.23
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.23
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-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 8895882
3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 8895595
2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylbenzamide
CID 8875297
3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 17325317
2-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylfuran-3-carboxamide
CID 6462831
3-tert-butyl-1-ethyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 8895859
(2R)-2-amino-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 154892021
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 6464157
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-yl-N-prop-2-enyl-1,2-oxazole-5-carboxamide
CID 50953657
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea
CID 3164461
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-prop-2-enylurea
CID 3164426
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylpropanamide
CID 8894930

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea?
The IUPAC name of 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea (CID 6462165) is 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea is C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea?
The InChIKey is VOQNGTRUYNNHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-5-11-21(16(22)19-17(2,3)4)12-14-18-15(20-23-14)13-9-7-6-8-10-13/h5-10H,1,11-12H2,2-4H3,(H,19,22).
What are the key properties of 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea?
3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea has a molecular weight of 314.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 6462165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).