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

C11H21N3O2 — CID 76915663

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCOC2CCCC21
InChIInChI=1S/C11H21N3O2/c1-2-8(11(12)13-15)14-6-7-16-10-5-3-4-9(10)14/h8-10,15H,2-7H2,1H3,(H2,12,13)
InChIKeyHPFUMHIIVVKYPB-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.76
Rot. Bonds3

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

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide (PubChem CID 76915663) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
PubChem CID76915663
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCOC2CCCC21
InChIInChI=1S/C11H21N3O2/c1-2-8(11(12)13-15)14-6-7-16-10-5-3-4-9(10)14/h8-10,15H,2-7H2,1H3,(H2,12,13)
InChIKeyHPFUMHIIVVKYPB-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
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-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide (CID 76915663) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide is CCC(C(N)=NO)N1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
The InChIKey is HPFUMHIIVVKYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-2-8(11(12)13-15)14-6-7-16-10-5-3-4-9(10)14/h8-10,15H,2-7H2,1H3,(H2,12,13).
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide has a molecular weight of 227.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 76915663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).