N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide

C9H19N3O — CID 91527527

IUPACN'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide
SMILESCCC(=O)C(C)(N)C(C)/N=C(\C)N
InChIInChI=1S/C9H19N3O/c1-5-8(13)9(4,11)6(2)12-7(3)10/h6H,5,11H2,1-4H3,(H2,10,12)
InChIKeyRYJAFCADZMJPQV-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.45
Rot. Bonds4

About N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide

N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide (PubChem CID 91527527) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide.

Molecular Properties

Compound NameN'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide
PubChem CID91527527
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC NameN'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide
SMILESCCC(=O)C(C)(N)C(C)/N=C(\C)N
InChIInChI=1S/C9H19N3O/c1-5-8(13)9(4,11)6(2)12-7(3)10/h6H,5,11H2,1-4H3,(H2,10,12)
InChIKeyRYJAFCADZMJPQV-UHFFFAOYSA-N
XLogP0.45
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.45
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide?
The IUPAC name of N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide (CID 91527527) is N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide.
What is the SMILES notation for N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide?
The canonical SMILES for N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide is CCC(=O)C(C)(N)C(C)/N=C(\C)N.
What is the InChIKey of N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide?
The InChIKey is RYJAFCADZMJPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-5-8(13)9(4,11)6(2)12-7(3)10/h6H,5,11H2,1-4H3,(H2,10,12).
What are the key properties of N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide?
N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide has a molecular weight of 185.27 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-amino-3-methyl-4-oxohexan-2-yl)ethanimidamide is sourced from PubChem (CID 91527527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).