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

C20H38N3O4+ — CID 163168064

IUPAC2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
SMILESCCOC1CCC(C(=O)C[NH+]2CCCCC2C2CCCCN2)CC1[NH+]([O-])O
InChIInChI=1S/C20H37N3O4/c1-2-27-20-10-9-15(13-18(20)23(25)26)19(24)14-22-12-6-4-8-17(22)16-7-3-5-11-21-16/h15-18,20-21,23,25H,2-14H2,1H3/p+1
InChIKeyODJBYVAAFPTISV-UHFFFAOYSA-O
MW384.54 g/mol
LogP-0.52
Rot. Bonds7

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

2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide (PubChem CID 163168064) has the molecular formula C20H38N3O4+ and a molecular weight of 384.54 g/mol. Its IUPAC name is 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide.

Molecular Properties

Compound Name2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
PubChem CID163168064
Molecular FormulaC20H38N3O4+
Molecular Weight384.54 g/mol
Exact Mass384.29
IUPAC Name2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
SMILESCCOC1CCC(C(=O)C[NH+]2CCCCC2C2CCCCN2)CC1[NH+]([O-])O
InChIInChI=1S/C20H37N3O4/c1-2-27-20-10-9-15(13-18(20)23(25)26)19(24)14-22-12-6-4-8-17(22)16-7-3-5-11-21-16/h15-18,20-21,23,25H,2-14H2,1H3/p+1
InChIKeyODJBYVAAFPTISV-UHFFFAOYSA-O
XLogP-0.52
TPSA90.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The IUPAC name of 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide (CID 163168064) is 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide.
What is the SMILES notation for 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The canonical SMILES for 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide is CCOC1CCC(C(=O)C[NH+]2CCCCC2C2CCCCN2)CC1[NH+]([O-])O.
What is the InChIKey of 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The InChIKey is ODJBYVAAFPTISV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H37N3O4/c1-2-27-20-10-9-15(13-18(20)23(25)26)19(24)14-22-12-6-4-8-17(22)16-7-3-5-11-21-16/h15-18,20-21,23,25H,2-14H2,1H3/p+1.
What are the key properties of 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide has a molecular weight of 384.54 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-hydroxy-5-[2-(2-piperidin-2-ylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide is sourced from PubChem (CID 163168064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).