1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone

C14H24IN2O3- — CID 163164379

IUPAC1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(CC(=O)C2CCC(I)C(N([O-])O)C2)C1
InChIInChI=1S/C14H24IN2O3/c1-10-3-2-6-16(8-10)9-14(18)11-4-5-12(15)13(7-11)17(19)20/h10-13,19H,2-9H2,1H3/q-1
InChIKeyMAZTVPGTGAAXRD-UHFFFAOYSA-N
MW395.26 g/mol
LogP2.45
Rot. Bonds4

About 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone

1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone (PubChem CID 163164379) has the molecular formula C14H24IN2O3- and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone
PubChem CID163164379
Molecular FormulaC14H24IN2O3-
Molecular Weight395.26 g/mol
Exact Mass395.08
IUPAC Name1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(CC(=O)C2CCC(I)C(N([O-])O)C2)C1
InChIInChI=1S/C14H24IN2O3/c1-10-3-2-6-16(8-10)9-14(18)11-4-5-12(15)13(7-11)17(19)20/h10-13,19H,2-9H2,1H3/q-1
InChIKeyMAZTVPGTGAAXRD-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone (CID 163164379) is 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(CC(=O)C2CCC(I)C(N([O-])O)C2)C1.
What is the InChIKey of 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is MAZTVPGTGAAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24IN2O3/c1-10-3-2-6-16(8-10)9-14(18)11-4-5-12(15)13(7-11)17(19)20/h10-13,19H,2-9H2,1H3/q-1.
What are the key properties of 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone?
1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 395.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[hydroxy(oxido)amino]-4-iodocyclohexyl]-2-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 163164379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).