3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea

C21H23N3O2 — CID 7399757

IUPAC3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(C[C@@H]1CC(c2ccccc2)=NO1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H23N3O2/c1-2-13-24(21(25)22-15-17-9-5-3-6-10-17)16-19-14-20(23-26-19)18-11-7-4-8-12-18/h2-12,19H,1,13-16H2,(H,22,25)/t19-/m0/s1
InChIKeyFYOBEXCRFAUQFO-IBGZPJMESA-N
MW349.43 g/mol
LogP3.58
Rot. Bonds7

About 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea

3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea (PubChem CID 7399757) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
PubChem CID7399757
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(C[C@@H]1CC(c2ccccc2)=NO1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H23N3O2/c1-2-13-24(21(25)22-15-17-9-5-3-6-10-17)16-19-14-20(23-26-19)18-11-7-4-8-12-18/h2-12,19H,1,13-16H2,(H,22,25)/t19-/m0/s1
InChIKeyFYOBEXCRFAUQFO-IBGZPJMESA-N
XLogP3.58
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 42790343
3-benzyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790425
ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 7418919
N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-prop-2-enyl-2-thiophen-2-ylacetamide
CID 42790246
1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea
CID 42816084
3-ethyl-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 42790380
N-benzyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 42790227
3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 42789889
N-benzyl-2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 135973055
N-ethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]naphthalene-1-carboxamide
CID 42790273
N-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylpropanamide
CID 42816003
1-benzyl-3-ethyl-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816149

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea (CID 7399757) is 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea is C=CCN(C[C@@H]1CC(c2ccccc2)=NO1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea?
The InChIKey is FYOBEXCRFAUQFO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-13-24(21(25)22-15-17-9-5-3-6-10-17)16-19-14-20(23-26-19)18-11-7-4-8-12-18/h2-12,19H,1,13-16H2,(H,22,25)/t19-/m0/s1.
What are the key properties of 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea?
3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea has a molecular weight of 349.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 7399757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).