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

C12H23N3O2 — CID 76917385

IUPAC4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
SMILESNC(CCCN1CCOC2CCCCC21)=NO
InChIInChI=1S/C12H23N3O2/c13-12(14-16)6-3-7-15-8-9-17-11-5-2-1-4-10(11)15/h10-11,16H,1-9H2,(H2,13,14)
InChIKeyJXJVQHHPFFVDLX-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.16
Rot. Bonds4

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

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide (PubChem CID 76917385) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
PubChem CID76917385
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
SMILESNC(CCCN1CCOC2CCCCC21)=NO
InChIInChI=1S/C12H23N3O2/c13-12(14-16)6-3-7-15-8-9-17-11-5-2-1-4-10(11)15/h10-11,16H,1-9H2,(H2,13,14)
InChIKeyJXJVQHHPFFVDLX-UHFFFAOYSA-N
XLogP1.16
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.16
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide (CID 76917385) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide is NC(CCCN1CCOC2CCCCC21)=NO.
What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The InChIKey is JXJVQHHPFFVDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c13-12(14-16)6-3-7-15-8-9-17-11-5-2-1-4-10(11)15/h10-11,16H,1-9H2,(H2,13,14).
What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
4-(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 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 76917385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).