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

C18H24N4O3 — CID 8895882

IUPAC3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H24N4O3/c1-6-11-22(17(23)20-18(2,3)4)12-15-19-16(21-25-15)13-7-9-14(24-5)10-8-13/h6-10H,1,11-12H2,2-5H3,(H,20,23)
InChIKeyXIFGFFAAFJEWNT-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.24
Rot. Bonds6

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

3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea (PubChem CID 8895882) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
PubChem CID8895882
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H24N4O3/c1-6-11-22(17(23)20-18(2,3)4)12-15-19-16(21-25-15)13-7-9-14(24-5)10-8-13/h6-10H,1,11-12H2,2-5H3,(H,20,23)
InChIKeyXIFGFFAAFJEWNT-UHFFFAOYSA-N
XLogP3.24
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 6462165
3-tert-butyl-1-ethyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 8895859
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-prop-2-enoxy-N-prop-2-enylbenzamide
CID 8895053
3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 8874467
3-cyclopentyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylpropanamide
CID 8875322
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-N-prop-2-enylfuran-3-carboxamide
CID 6462227
3-(4-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 17325317
3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 8895595
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8836015
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea
CID 3164461
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide
CID 8874592
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-prop-2-enylurea
CID 3164426

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea (CID 8895882) is 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea?
The InChIKey is XIFGFFAAFJEWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-6-11-22(17(23)20-18(2,3)4)12-15-19-16(21-25-15)13-7-9-14(24-5)10-8-13/h6-10H,1,11-12H2,2-5H3,(H,20,23).
What are the key properties of 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea?
3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea has a molecular weight of 344.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 8895882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).