[4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate

C16H22N4O3 — CID 3072943

IUPAC[4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCN(CC3CN=C(N)O3)CC2)cc1
InChIInChI=1S/C16H22N4O3/c1-12(21)22-14-4-2-13(3-5-14)20-8-6-19(7-9-20)11-15-10-18-16(17)23-15/h2-5,15H,6-11H2,1H3,(H2,17,18)
InChIKeyWBMVOEWKQHZYFQ-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.45
Rot. Bonds4

About [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate

[4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate (PubChem CID 3072943) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate
PubChem CID3072943
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name[4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCN(CC3CN=C(N)O3)CC2)cc1
InChIInChI=1S/C16H22N4O3/c1-12(21)22-14-4-2-13(3-5-14)20-8-6-19(7-9-20)11-15-10-18-16(17)23-15/h2-5,15H,6-11H2,1H3,(H2,17,18)
InChIKeyWBMVOEWKQHZYFQ-UHFFFAOYSA-N
XLogP0.45
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate?
The IUPAC name of [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate (CID 3072943) is [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2CCN(CC3CN=C(N)O3)CC2)cc1.
What is the InChIKey of [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate?
The InChIKey is WBMVOEWKQHZYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12(21)22-14-4-2-13(3-5-14)20-8-6-19(7-9-20)11-15-10-18-16(17)23-15/h2-5,15H,6-11H2,1H3,(H2,17,18).
What are the key properties of [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate?
[4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate has a molecular weight of 318.38 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate is sourced from PubChem (CID 3072943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).