N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide

C9H19N3O3 — CID 104985390

IUPACN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide
SMILESCN(CC(N)=NO)CC1(O)CCOCC1
InChIInChI=1S/C9H19N3O3/c1-12(6-8(10)11-14)7-9(13)2-4-15-5-3-9/h13-14H,2-7H2,1H3,(H2,10,11)
InChIKeyXHUDVJXOZRPKQJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP-0.79
Rot. Bonds4

About N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide

N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide (PubChem CID 104985390) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide
PubChem CID104985390
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC NameN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide
SMILESCN(CC(N)=NO)CC1(O)CCOCC1
InChIInChI=1S/C9H19N3O3/c1-12(6-8(10)11-14)7-9(13)2-4-15-5-3-9/h13-14H,2-7H2,1H3,(H2,10,11)
InChIKeyXHUDVJXOZRPKQJ-UHFFFAOYSA-N
XLogP-0.79
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide (CID 104985390) is N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide is CN(CC(N)=NO)CC1(O)CCOCC1.
What is the InChIKey of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide?
The InChIKey is XHUDVJXOZRPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-12(6-8(10)11-14)7-9(13)2-4-15-5-3-9/h13-14H,2-7H2,1H3,(H2,10,11).
What are the key properties of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide?
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide has a molecular weight of 217.27 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanimidamide is sourced from PubChem (CID 104985390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).