N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide

C15H19N3O3 — CID 77126605

IUPACN'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CC(=O)N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C15H19N3O3/c16-15(17-20)11-3-1-10(2-4-11)7-14(19)18-8-12-5-6-13(9-18)21-12/h1-4,12-13,20H,5-9H2,(H2,16,17)
InChIKeyPWSORXLESNDGQV-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.71
Rot. Bonds3

About N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide

N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide (PubChem CID 77126605) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide
PubChem CID77126605
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC NameN'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CC(=O)N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C15H19N3O3/c16-15(17-20)11-3-1-10(2-4-11)7-14(19)18-8-12-5-6-13(9-18)21-12/h1-4,12-13,20H,5-9H2,(H2,16,17)
InChIKeyPWSORXLESNDGQV-UHFFFAOYSA-N
XLogP0.71
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[2-(azocan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77000979
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77001717
N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide
CID 77001727
N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide
CID 77000858
N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide
CID 77051993
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide
CID 77001460
N'-hydroxy-4-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]benzenecarboximidamide
CID 77000982
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide
CID 77001325
N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
CID 77001320
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 77001782
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119803623
N-(1-cyclopentylethyl)-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77020413

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide (CID 77126605) is N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide is NC(=NO)c1ccc(CC(=O)N2CC3CCC(C2)O3)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide?
The InChIKey is PWSORXLESNDGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-15(17-20)11-3-1-10(2-4-11)7-14(19)18-8-12-5-6-13(9-18)21-12/h1-4,12-13,20H,5-9H2,(H2,16,17).
What are the key properties of N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide?
N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide has a molecular weight of 289.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide is sourced from PubChem (CID 77126605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).