2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone

C13H23IN3O3- — CID 163121886

IUPAC2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone
SMILESNC1CCC(I)CN1CC(=O)C1CCCC(N([O-])O)C1
InChIInChI=1S/C13H23IN3O3/c14-10-4-5-13(15)16(7-10)8-12(18)9-2-1-3-11(6-9)17(19)20/h9-11,13,19H,1-8,15H2/q-1
InChIKeyHBXQYFFXIIHZNB-UHFFFAOYSA-N
MW396.25 g/mol
LogP1.49
Rot. Bonds4

About 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone

2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone (PubChem CID 163121886) has the molecular formula C13H23IN3O3- and a molecular weight of 396.25 g/mol. Its IUPAC name is 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone
PubChem CID163121886
Molecular FormulaC13H23IN3O3-
Molecular Weight396.25 g/mol
Exact Mass396.08
IUPAC Name2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone
SMILESNC1CCC(I)CN1CC(=O)C1CCCC(N([O-])O)C1
InChIInChI=1S/C13H23IN3O3/c14-10-4-5-13(15)16(7-10)8-12(18)9-2-1-3-11(6-9)17(19)20/h9-11,13,19H,1-8,15H2/q-1
InChIKeyHBXQYFFXIIHZNB-UHFFFAOYSA-N
XLogP1.49
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
CID 163125592
2-(2-amino-3-methylpiperidin-1-yl)-1-[4-[hydroxy(oxido)amino]cyclohexyl]ethanone
CID 163178219
2-(2-amino-1,3-thiazolidin-3-yl)-1-[4-[hydroxy(oxido)amino]cyclohexyl]ethanone
CID 163146359
2-(3,5-dimethylpiperidin-1-yl)-1-[4-[hydroxy(oxido)amino]cyclohexyl]ethanone
CID 163140990
1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone
CID 163164379
2-(2-aminopiperidin-1-yl)-1-(3,4-dichlorocyclohexyl)ethanone
CID 163165853
2-(2-aminopiperidin-1-yl)-1-(4-cyclohexylcyclohexyl)ethanone
CID 163117426
1-[4-[hydroxy(oxido)amino]cyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone
CID 163171818
ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate
CID 163119148
3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163121885
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-cyclopentylethanone
CID 104750870
1-cyclopentyl-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone
CID 114247506

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone?
The IUPAC name of 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone (CID 163121886) is 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone.
What is the SMILES notation for 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone?
The canonical SMILES for 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone is NC1CCC(I)CN1CC(=O)C1CCCC(N([O-])O)C1.
What is the InChIKey of 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone?
The InChIKey is HBXQYFFXIIHZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IN3O3/c14-10-4-5-13(15)16(7-10)8-12(18)9-2-1-3-11(6-9)17(19)20/h9-11,13,19H,1-8,15H2/q-1.
What are the key properties of 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone?
2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone has a molecular weight of 396.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-iodopiperidin-1-yl)-1-[3-[hydroxy(oxido)amino]cyclohexyl]ethanone is sourced from PubChem (CID 163121886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).