[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride

C17H25ClN2O4 — CID 173351826

IUPAC[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride
SMILESCC(=O)OC(COC(=NO)c1ccccc1)CN1CCCCC1.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-14(20)23-16(12-19-10-6-3-7-11-19)13-22-17(18-21)15-8-4-2-5-9-15;/h2,4-5,8-9,16,21H,3,6-7,10-13H2,1H3;1H
InChIKeyDHDJHEUUBXLDFO-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.68
Rot. Bonds6

About [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride

[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride (PubChem CID 173351826) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride
PubChem CID173351826
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride
SMILESCC(=O)OC(COC(=NO)c1ccccc1)CN1CCCCC1.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-14(20)23-16(12-19-10-6-3-7-11-19)13-22-17(18-21)15-8-4-2-5-9-15;/h2,4-5,8-9,16,21H,3,6-7,10-13H2,1H3;1H
InChIKeyDHDJHEUUBXLDFO-UHFFFAOYSA-N
XLogP2.68
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(Z)-[amino(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] acetate
CID 139785157
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
[(1S)-1-phenyl-2-piperidin-1-ylethyl] benzoate
CID 177441507
[3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate
CID 162509399
[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate
CID 87475056
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
N'-(1-piperidin-1-ylpropan-2-yl)benzenecarboximidamide
CID 63177667
methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
CID 22467076

Frequently Asked Questions

What is the IUPAC name of [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride?
The IUPAC name of [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride (CID 173351826) is [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride.
What is the SMILES notation for [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride?
The canonical SMILES for [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride is CC(=O)OC(COC(=NO)c1ccccc1)CN1CCCCC1.Cl.
What is the InChIKey of [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride?
The InChIKey is DHDJHEUUBXLDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.ClH/c1-14(20)23-16(12-19-10-6-3-7-11-19)13-22-17(18-21)15-8-4-2-5-9-15;/h2,4-5,8-9,16,21H,3,6-7,10-13H2,1H3;1H.
What are the key properties of [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride?
[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride is sourced from PubChem (CID 173351826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).