3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide

C9H17N3O3 — CID 76587950

IUPAC3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide
SMILESCC(COCCC#N)OCCC(N)=NO
InChIInChI=1S/C9H17N3O3/c1-8(7-14-5-2-4-10)15-6-3-9(11)12-13/h8,13H,2-3,5-7H2,1H3,(H2,11,12)
InChIKeyKQXSFTUDGPIIBF-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.46
Rot. Bonds8

About 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide

3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide (PubChem CID 76587950) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide
PubChem CID76587950
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide
SMILESCC(COCCC#N)OCCC(N)=NO
InChIInChI=1S/C9H17N3O3/c1-8(7-14-5-2-4-10)15-6-3-9(11)12-13/h8,13H,2-3,5-7H2,1H3,(H2,11,12)
InChIKeyKQXSFTUDGPIIBF-UHFFFAOYSA-N
XLogP0.46
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
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'}

Analyze 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide (CID 76587950) is 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide is CC(COCCC#N)OCCC(N)=NO.
What is the InChIKey of 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide?
The InChIKey is KQXSFTUDGPIIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-8(7-14-5-2-4-10)15-6-3-9(11)12-13/h8,13H,2-3,5-7H2,1H3,(H2,11,12).
What are the key properties of 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide?
3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide has a molecular weight of 215.25 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethoxy)propan-2-yloxy]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76587950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).