3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide

C11H21N3O2 — CID 76917384

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide
SMILESNC(CCN1CCOC2CCCCC21)=NO
InChIInChI=1S/C11H21N3O2/c12-11(13-15)5-6-14-7-8-16-10-4-2-1-3-9(10)14/h9-10,15H,1-8H2,(H2,12,13)
InChIKeyKASNOXSUSCWMHG-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.77
Rot. Bonds3

About 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide (PubChem CID 76917384) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide
PubChem CID76917384
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide
SMILESNC(CCN1CCOC2CCCCC21)=NO
InChIInChI=1S/C11H21N3O2/c12-11(13-15)5-6-14-7-8-16-10-4-2-1-3-9(10)14/h9-10,15H,1-8H2,(H2,12,13)
InChIKeyKASNOXSUSCWMHG-UHFFFAOYSA-N
XLogP0.77
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.77
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide (CID 76917384) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide is NC(CCN1CCOC2CCCCC21)=NO.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide?
The InChIKey is KASNOXSUSCWMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c12-11(13-15)5-6-14-7-8-16-10-4-2-1-3-9(10)14/h9-10,15H,1-8H2,(H2,12,13).
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide has a molecular weight of 227.31 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypropanimidamide is sourced from PubChem (CID 76917384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).