3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide

C11H23N3O2 — CID 83028565

IUPAC3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NC1CCOC(C)(C)C1
InChIInChI=1S/C11H23N3O2/c1-8(6-10(12)14-15)13-9-4-5-16-11(2,3)7-9/h8-9,13,15H,4-7H2,1-3H3,(H2,12,14)
InChIKeyUKMOSPWEZLGTRZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.06
Rot. Bonds4

About 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide

3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide (PubChem CID 83028565) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide
PubChem CID83028565
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NC1CCOC(C)(C)C1
InChIInChI=1S/C11H23N3O2/c1-8(6-10(12)14-15)13-9-4-5-16-11(2,3)7-9/h8-9,13,15H,4-7H2,1-3H3,(H2,12,14)
InChIKeyUKMOSPWEZLGTRZ-UHFFFAOYSA-N
XLogP1.06
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.06
H-Bond Donors ≤ 53
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-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide (CID 83028565) is 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)NC1CCOC(C)(C)C1.
What is the InChIKey of 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide?
The InChIKey is UKMOSPWEZLGTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-8(6-10(12)14-15)13-9-4-5-16-11(2,3)7-9/h8-9,13,15H,4-7H2,1-3H3,(H2,12,14).
What are the key properties of 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide?
3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide has a molecular weight of 229.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 83028565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).