1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea

C16H20ClN3O2 — CID 42816084

IUPAC1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea
SMILESC=CCN(CC1CC(c2ccccc2Cl)=NO1)C(=O)NCC
InChIInChI=1S/C16H20ClN3O2/c1-3-9-20(16(21)18-4-2)11-12-10-15(19-22-12)13-7-5-6-8-14(13)17/h3,5-8,12H,1,4,9-11H2,2H3,(H,18,21)
InChIKeyYMTXEUKZMFDHRW-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.05
Rot. Bonds6

About 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea

1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea (PubChem CID 42816084) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea
PubChem CID42816084
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea
SMILESC=CCN(CC1CC(c2ccccc2Cl)=NO1)C(=O)NCC
InChIInChI=1S/C16H20ClN3O2/c1-3-9-20(16(21)18-4-2)11-12-10-15(19-22-12)13-7-5-6-8-14(13)17/h3,5-8,12H,1,4,9-11H2,2H3,(H,18,21)
InChIKeyYMTXEUKZMFDHRW-UHFFFAOYSA-N
XLogP3.05
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.05
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-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 42790380
3-ethyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 42790343
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
3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 7399757
N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 42793709
ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 42790386
N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpropanamide
CID 46137735
N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 42815733
1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816142
N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide
CID 42790003
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-2-fluorobenzamide
CID 93307860

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea?
The IUPAC name of 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea (CID 42816084) is 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea is C=CCN(CC1CC(c2ccccc2Cl)=NO1)C(=O)NCC.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea?
The InChIKey is YMTXEUKZMFDHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-3-9-20(16(21)18-4-2)11-12-10-15(19-22-12)13-7-5-6-8-14(13)17/h3,5-8,12H,1,4,9-11H2,2H3,(H,18,21).
What are the key properties of 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea?
1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea has a molecular weight of 321.81 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-prop-2-enylurea is sourced from PubChem (CID 42816084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).