N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide

C12H25N3O3 — CID 106101873

IUPACN'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide
SMILESCC1OCCC1(O)CNCCC(C)(C)C(N)=NO
InChIInChI=1S/C12H25N3O3/c1-9-12(16,5-7-18-9)8-14-6-4-11(2,3)10(13)15-17/h9,14,16-17H,4-8H2,1-3H3,(H2,13,15)
InChIKeyCDMPRFLKAHAVHE-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.28
Rot. Bonds6

About N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide

N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide (PubChem CID 106101873) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide
PubChem CID106101873
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC NameN'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide
SMILESCC1OCCC1(O)CNCCC(C)(C)C(N)=NO
InChIInChI=1S/C12H25N3O3/c1-9-12(16,5-7-18-9)8-14-6-4-11(2,3)10(13)15-17/h9,14,16-17H,4-8H2,1-3H3,(H2,13,15)
InChIKeyCDMPRFLKAHAVHE-UHFFFAOYSA-N
XLogP0.28
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.28
H-Bond Donors ≤ 54
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 N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide?
The IUPAC name of N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide (CID 106101873) is N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide?
The canonical SMILES for N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide is CC1OCCC1(O)CNCCC(C)(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide?
The InChIKey is CDMPRFLKAHAVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-9-12(16,5-7-18-9)8-14-6-4-11(2,3)10(13)15-17/h9,14,16-17H,4-8H2,1-3H3,(H2,13,15).
What are the key properties of N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide?
N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide has a molecular weight of 259.35 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide is sourced from PubChem (CID 106101873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).