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

C13H25N3O2 — CID 76917388

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)N1CCOC2CCCCC21
InChIInChI=1S/C13H25N3O2/c1-2-10(9-13(14)15-17)16-7-8-18-12-6-4-3-5-11(12)16/h10-12,17H,2-9H2,1H3,(H2,14,15)
InChIKeyLNYOYQKCIZNDJZ-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.54
Rot. Bonds4

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

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide (PubChem CID 76917388) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide
PubChem CID76917388
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)N1CCOC2CCCCC21
InChIInChI=1S/C13H25N3O2/c1-2-10(9-13(14)15-17)16-7-8-18-12-6-4-3-5-11(12)16/h10-12,17H,2-9H2,1H3,(H2,14,15)
InChIKeyLNYOYQKCIZNDJZ-UHFFFAOYSA-N
XLogP1.54
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.54
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'-hydroxypentanimidamide?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide (CID 76917388) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide is CCC(CC(N)=NO)N1CCOC2CCCCC21.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide?
The InChIKey is LNYOYQKCIZNDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-2-10(9-13(14)15-17)16-7-8-18-12-6-4-3-5-11(12)16/h10-12,17H,2-9H2,1H3,(H2,14,15).
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N'-hydroxypentanimidamide has a molecular weight of 255.36 g/mol, XLogP of 1.54, 4 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'-hydroxypentanimidamide is sourced from PubChem (CID 76917388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).