[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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Related Compounds

[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
CID 15034740
5-[(4-phenylpiperazin-1-yl)methyl]-N,N-bis(trimethylsilyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 615256
[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate
CID 58462417
[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
CID 68857508
[4-[4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazin-1-yl]phenyl] acetate
CID 20532689
4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline
CID 142395466
[4-(1-pyridin-4-ylpiperidin-4-yl)phenyl] acetate
CID 174358694
4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid
CID 123964984
[4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate
CID 19746138
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate
CID 8867991
[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate
CID 45118753
[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643

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).