2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide

C16H31N2O4+ — CID 163155834

IUPAC2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
SMILESCCOC1CCC(C(=O)C[NH+]2CCCC(C)C2)CC1[NH+]([O-])O
InChIInChI=1S/C16H30N2O4/c1-3-22-16-7-6-13(9-14(16)18(20)21)15(19)11-17-8-4-5-12(2)10-17/h12-14,16,18,20H,3-11H2,1-2H3/p+1
InChIKeyQEFWSWZPCDIRAU-UHFFFAOYSA-O
MW315.43 g/mol
LogP-0.78
Rot. Bonds6

About 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide

2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide (PubChem CID 163155834) has the molecular formula C16H31N2O4+ and a molecular weight of 315.43 g/mol. Its IUPAC name is 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide.

Molecular Properties

Compound Name2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
PubChem CID163155834
Molecular FormulaC16H31N2O4+
Molecular Weight315.43 g/mol
Exact Mass315.23
IUPAC Name2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
SMILESCCOC1CCC(C(=O)C[NH+]2CCCC(C)C2)CC1[NH+]([O-])O
InChIInChI=1S/C16H30N2O4/c1-3-22-16-7-6-13(9-14(16)18(20)21)15(19)11-17-8-4-5-12(2)10-17/h12-14,16,18,20H,3-11H2,1-2H3/p+1
InChIKeyQEFWSWZPCDIRAU-UHFFFAOYSA-O
XLogP-0.78
TPSA78.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
CID 163164378
N-hydroxy-4-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
CID 163171817
2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
CID 163168064
2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetate
CID 7258516
N-hydroxy-4-(2-piperidin-1-ium-1-ylacetyl)cyclohexan-1-amine oxide
CID 163118753
ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate
CID 6950355
2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone
CID 163139085
1-ethyl-3-methylpiperidin-1-ium;methanesulfonate
CID 171571134
2-(2,4-dimethylpiperidin-1-yl)-1-[4-ethoxy-3-[hydroxy(oxido)amino]cyclohexyl]ethanone
CID 163124821
4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163166433
N-(cyclohexylcarbamoyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 2682146
1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone
CID 163125371

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The IUPAC name of 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide (CID 163155834) is 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide.
What is the SMILES notation for 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The canonical SMILES for 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide is CCOC1CCC(C(=O)C[NH+]2CCCC(C)C2)CC1[NH+]([O-])O.
What is the InChIKey of 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The InChIKey is QEFWSWZPCDIRAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H30N2O4/c1-3-22-16-7-6-13(9-14(16)18(20)21)15(19)11-17-8-4-5-12(2)10-17/h12-14,16,18,20H,3-11H2,1-2H3/p+1.
What are the key properties of 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide has a molecular weight of 315.43 g/mol, XLogP of -0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-hydroxy-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide is sourced from PubChem (CID 163155834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).