3-(azepan-1-yl)-N'-hydroxybutanimidamide

C10H21N3O — CID 60914532

IUPAC3-(azepan-1-yl)-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N1CCCCCC1
InChIInChI=1S/C10H21N3O/c1-9(8-10(11)12-14)13-6-4-2-3-5-7-13/h9,14H,2-8H2,1H3,(H2,11,12)
InChIKeyMGFPOVOVYQKZFF-UHFFFAOYSA-N
MW199.30 g/mol
LogP1.39
Rot. Bonds3

About 3-(azepan-1-yl)-N'-hydroxybutanimidamide

3-(azepan-1-yl)-N'-hydroxybutanimidamide (PubChem CID 60914532) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N'-hydroxybutanimidamide
PubChem CID60914532
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name3-(azepan-1-yl)-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N1CCCCCC1
InChIInChI=1S/C10H21N3O/c1-9(8-10(11)12-14)13-6-4-2-3-5-7-13/h9,14H,2-8H2,1H3,(H2,11,12)
InChIKeyMGFPOVOVYQKZFF-UHFFFAOYSA-N
XLogP1.39
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(azepan-1-yl)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(azepan-1-yl)-N'-hydroxybutanimidamide (CID 60914532) is 3-(azepan-1-yl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(azepan-1-yl)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(azepan-1-yl)-N'-hydroxybutanimidamide is CC(C/C(N)=N/O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-N'-hydroxybutanimidamide?
The InChIKey is MGFPOVOVYQKZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-9(8-10(11)12-14)13-6-4-2-3-5-7-13/h9,14H,2-8H2,1H3,(H2,11,12).
What are the key properties of 3-(azepan-1-yl)-N'-hydroxybutanimidamide?
3-(azepan-1-yl)-N'-hydroxybutanimidamide has a molecular weight of 199.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 60914532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).