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

C12H23N3O2 — CID 76915678

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCOC2CCCCC21
InChIInChI=1S/C12H23N3O2/c1-2-9(12(13)14-16)15-7-8-17-11-6-4-3-5-10(11)15/h9-11,16H,2-8H2,1H3,(H2,13,14)
InChIKeyWRLMGJYHOWTKOB-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.15
Rot. Bonds3

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide (PubChem CID 76915678) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
PubChem CID76915678
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCOC2CCCCC21
InChIInChI=1S/C12H23N3O2/c1-2-9(12(13)14-16)15-7-8-17-11-6-4-3-5-10(11)15/h9-11,16H,2-8H2,1H3,(H2,13,14)
InChIKeyWRLMGJYHOWTKOB-UHFFFAOYSA-N
XLogP1.15
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.15
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 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide (CID 76915678) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide is CCC(C(N)=NO)N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The InChIKey is WRLMGJYHOWTKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-2-9(12(13)14-16)15-7-8-17-11-6-4-3-5-10(11)15/h9-11,16H,2-8H2,1H3,(H2,13,14).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide has a molecular weight of 241.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 76915678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).