N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide

C13H28N4O2S — CID 75511969

IUPACN'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)N1CCCC(C)C1
InChIInChI=1S/C13H28N4O2S/c1-4-20(18,19)16(3)9-6-8-15-13(14)17-10-5-7-12(2)11-17/h12H,4-11H2,1-3H3,(H2,14,15)
InChIKeyABFXBRIEEFNDGH-UHFFFAOYSA-N
MW304.46 g/mol
LogP0.70
Rot. Bonds6

About N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide

N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 75511969) has the molecular formula C13H28N4O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide
PubChem CID75511969
Molecular FormulaC13H28N4O2S
Molecular Weight304.46 g/mol
Exact Mass304.19
IUPAC NameN'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)N1CCCC(C)C1
InChIInChI=1S/C13H28N4O2S/c1-4-20(18,19)16(3)9-6-8-15-13(14)17-10-5-7-12(2)11-17/h12H,4-11H2,1-3H3,(H2,14,15)
InChIKeyABFXBRIEEFNDGH-UHFFFAOYSA-N
XLogP0.70
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-Propyl-9-propylsulfonyl-1,3,5,9-tetrazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 145957316
N-(4-methylpentyl)-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine
CID 166565577
N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 75511968
N'-[(1,1-dioxothiolan-2-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 75513127
N'-[2-(cyclobutylmethylsulfonyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 86786541
(3S)-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide
CID 97784514
(3R)-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide
CID 97784515
(3R)-N'-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 97788615
(3S)-N'-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 97788616
(3R)-N'-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 97788617
(3S)-N'-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 97788618
(3R)-N'-[2-(cyclobutylmethylsulfonyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 97859706

Frequently Asked Questions

What is the IUPAC name of N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide (CID 75511969) is N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide is CCS(=O)(=O)N(C)CCC/N=C(\N)N1CCCC(C)C1.
What is the InChIKey of N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is ABFXBRIEEFNDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S/c1-4-20(18,19)16(3)9-6-8-15-13(14)17-10-5-7-12(2)11-17/h12H,4-11H2,1-3H3,(H2,14,15).
What are the key properties of N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide?
N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 304.46 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 75511969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).