[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone

C16H20ClN3O2 — CID 3158123

IUPAC[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CC(c3ccc(Cl)cc3)=NO2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-2-19-7-9-20(10-8-19)16(21)15-11-14(18-22-15)12-3-5-13(17)6-4-12/h3-6,15H,2,7-11H2,1H3
InChIKeyOHSACAKVBCNZBK-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.00
Rot. Bonds3

About [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone

[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 3158123) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID3158123
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CC(c3ccc(Cl)cc3)=NO2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-2-19-7-9-20(10-8-19)16(21)15-11-14(18-22-15)12-3-5-13(17)6-4-12/h3-6,15H,2,7-11H2,1H3
InChIKeyOHSACAKVBCNZBK-UHFFFAOYSA-N
XLogP2.00
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone (CID 3158123) is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C2CC(c3ccc(Cl)cc3)=NO2)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is OHSACAKVBCNZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-2-19-7-9-20(10-8-19)16(21)15-11-14(18-22-15)12-3-5-13(17)6-4-12/h3-6,15H,2,7-11H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 321.81 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 3158123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).