3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide

C13H28N4O3S — CID 79609484

IUPAC3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC1CCCN(S(C)(=O)=O)C1)CC(C)C(N)=NO
InChIInChI=1S/C13H28N4O3S/c1-4-16(8-11(2)13(14)15-18)9-12-6-5-7-17(10-12)21(3,19)20/h11-12,18H,4-10H2,1-3H3,(H2,14,15)
InChIKeyJKRQZWQCTUPWEJ-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.36
Rot. Bonds7

About 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide

3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 79609484) has the molecular formula C13H28N4O3S and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID79609484
Molecular FormulaC13H28N4O3S
Molecular Weight320.46 g/mol
Exact Mass320.19
IUPAC Name3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC1CCCN(S(C)(=O)=O)C1)CC(C)C(N)=NO
InChIInChI=1S/C13H28N4O3S/c1-4-16(8-11(2)13(14)15-18)9-12-6-5-7-17(10-12)21(3,19)20/h11-12,18H,4-10H2,1-3H3,(H2,14,15)
InChIKeyJKRQZWQCTUPWEJ-UHFFFAOYSA-N
XLogP0.36
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.36
H-Bond Donors ≤ 52
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'}

Analyze 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide 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-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide (CID 79609484) is 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide is CCN(CC1CCCN(S(C)(=O)=O)C1)CC(C)C(N)=NO.
What is the InChIKey of 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is JKRQZWQCTUPWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S/c1-4-16(8-11(2)13(14)15-18)9-12-6-5-7-17(10-12)21(3,19)20/h11-12,18H,4-10H2,1-3H3,(H2,14,15).
What are the key properties of 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide?
3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 320.46 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 79609484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).