N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide

C12H23N3O2 — CID 77002393

IUPACN'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide
SMILESCCC(C(=O)N1CCCC(C)CC1)C(N)=NO
InChIInChI=1S/C12H23N3O2/c1-3-10(11(13)14-17)12(16)15-7-4-5-9(2)6-8-15/h9-10,17H,3-8H2,1-2H3,(H2,13,14)
InChIKeyOTKYMWMIGRWJSX-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.41
Rot. Bonds3

About N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide

N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide (PubChem CID 77002393) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide
PubChem CID77002393
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC NameN'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide
SMILESCCC(C(=O)N1CCCC(C)CC1)C(N)=NO
InChIInChI=1S/C12H23N3O2/c1-3-10(11(13)14-17)12(16)15-7-4-5-9(2)6-8-15/h9-10,17H,3-8H2,1-2H3,(H2,13,14)
InChIKeyOTKYMWMIGRWJSX-UHFFFAOYSA-N
XLogP1.41
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.41
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 N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide?
The IUPAC name of N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide (CID 77002393) is N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide.
What is the SMILES notation for N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide?
The canonical SMILES for N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide is CCC(C(=O)N1CCCC(C)CC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide?
The InChIKey is OTKYMWMIGRWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-3-10(11(13)14-17)12(16)15-7-4-5-9(2)6-8-15/h9-10,17H,3-8H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide?
N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide has a molecular weight of 241.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide is sourced from PubChem (CID 77002393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).