N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide

C11H23N3O3 — CID 104985391

IUPACN'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide
SMILESCC(CC(N)=NO)N(C)CC1(O)CCOCC1
InChIInChI=1S/C11H23N3O3/c1-9(7-10(12)13-16)14(2)8-11(15)3-5-17-6-4-11/h9,15-16H,3-8H2,1-2H3,(H2,12,13)
InChIKeyVNQNIGCKQLBFOS-UHFFFAOYSA-N
MW245.32 g/mol
LogP-0.02
Rot. Bonds5

About N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide

N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide (PubChem CID 104985391) has the molecular formula C11H23N3O3 and a molecular weight of 245.32 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide
PubChem CID104985391
Molecular FormulaC11H23N3O3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC NameN'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide
SMILESCC(CC(N)=NO)N(C)CC1(O)CCOCC1
InChIInChI=1S/C11H23N3O3/c1-9(7-10(12)13-16)14(2)8-11(15)3-5-17-6-4-11/h9,15-16H,3-8H2,1-2H3,(H2,12,13)
InChIKeyVNQNIGCKQLBFOS-UHFFFAOYSA-N
XLogP-0.02
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.02
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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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide
CID 103370241
3,3,3-Trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide
CID 103370841
N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide
CID 55066359
N'-hydroxy-3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanimidamide
CID 55171331
N'-hydroxy-3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide
CID 76207010
N'-hydroxy-3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanimidamide
CID 76210941
N'-hydroxy-3-[methyl(oxan-4-ylmethyl)amino]pentanimidamide
CID 76951556
N'-hydroxy-3-[methyl(oxan-4-ylmethyl)amino]butanimidamide
CID 76987538
N'-hydroxy-5-[(4-hydroxyoxan-4-yl)methylamino]pentanimidamide
CID 81130472
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methylamino]propanimidamide
CID 81130473
N'-hydroxy-4-[(4-hydroxyoxan-4-yl)methylamino]-2,2-dimethylbutanimidamide
CID 81130556
N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methylamino]butanimidamide
CID 81130557

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide (CID 104985391) is N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide is CC(CC(N)=NO)N(C)CC1(O)CCOCC1.
What is the InChIKey of N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide?
The InChIKey is VNQNIGCKQLBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-9(7-10(12)13-16)14(2)8-11(15)3-5-17-6-4-11/h9,15-16H,3-8H2,1-2H3,(H2,12,13).
What are the key properties of N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide?
N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide has a molecular weight of 245.32 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide is sourced from PubChem (CID 104985391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).