1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide

C12H25N3O3S — CID 107161897

IUPAC1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
SMILESCCS(=O)(=O)CCCN1CCC(C)(C(N)=NO)CC1
InChIInChI=1S/C12H25N3O3S/c1-3-19(17,18)10-4-7-15-8-5-12(2,6-9-15)11(13)14-16/h16H,3-10H2,1-2H3,(H2,13,14)
InChIKeyKHDQMDQTIQVWQM-UHFFFAOYSA-N
MW291.42 g/mol
LogP0.66
Rot. Bonds6

About 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide

1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide (PubChem CID 107161897) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
PubChem CID107161897
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
SMILESCCS(=O)(=O)CCCN1CCC(C)(C(N)=NO)CC1
InChIInChI=1S/C12H25N3O3S/c1-3-19(17,18)10-4-7-15-8-5-12(2,6-9-15)11(13)14-16/h16H,3-10H2,1-2H3,(H2,13,14)
InChIKeyKHDQMDQTIQVWQM-UHFFFAOYSA-N
XLogP0.66
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.66
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'}

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Related Compounds

1-decyl-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161754
1-heptyl-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161726
N'-hydroxy-4-methyl-1-(2-methylbutyl)piperidine-4-carboximidamide
CID 107161764
1-[3-(dimethylsulfamoyl)propyl]-4-methylpiperidine-4-carboxamide
CID 131893059
1-(3-ethylsulfonylpropyl)-4-methoxypiperidine-4-carboxylic acid
CID 114284634
1-(difluoromethylsulfonyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162662
1-(3-ethylsulfonylpropyl)-3-methylpiperidin-3-ol
CID 115873963
N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide
CID 107162672
N'-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboximidamide
CID 107161850
N'-hydroxy-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboximidamide
CID 107161765
N'-hydroxy-4-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]piperidine-4-carboximidamide
CID 107161722
1-(3-ethylsulfonylpropyl)piperidine-4-carboximidamide
CID 65092868

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The IUPAC name of 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide (CID 107161897) is 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The canonical SMILES for 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide is CCS(=O)(=O)CCCN1CCC(C)(C(N)=NO)CC1.
What is the InChIKey of 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The InChIKey is KHDQMDQTIQVWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-3-19(17,18)10-4-7-15-8-5-12(2,6-9-15)11(13)14-16/h16H,3-10H2,1-2H3,(H2,13,14).
What are the key properties of 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide has a molecular weight of 291.42 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylpropyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide is sourced from PubChem (CID 107161897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).