4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide

C11H23N3O3 — CID 77062217

IUPAC4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNCC1COCCO1)C(N)=NO
InChIInChI=1S/C11H23N3O3/c1-11(2,10(12)14-15)3-4-13-7-9-8-16-5-6-17-9/h9,13,15H,3-8H2,1-2H3,(H2,12,14)
InChIKeyCOVAYIURUNJJHR-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.15
Rot. Bonds6

About 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide

4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062217) has the molecular formula C11H23N3O3 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062217
Molecular FormulaC11H23N3O3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNCC1COCCO1)C(N)=NO
InChIInChI=1S/C11H23N3O3/c1-11(2,10(12)14-15)3-4-13-7-9-8-16-5-6-17-9/h9,13,15H,3-8H2,1-2H3,(H2,12,14)
InChIKeyCOVAYIURUNJJHR-UHFFFAOYSA-N
XLogP0.15
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062217) is 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide is CC(C)(CCNCC1COCCO1)C(N)=NO.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is COVAYIURUNJJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-11(2,10(12)14-15)3-4-13-7-9-8-16-5-6-17-9/h9,13,15H,3-8H2,1-2H3,(H2,12,14).
What are the key properties of 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 245.32 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).