N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide

C13H28IN3O3S — CID 111512533

IUPACN',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCC(C)CC1.I
InChIInChI=1S/C13H27N3O3S.HI/c1-12-4-7-16(8-5-12)13(14-2)15-6-9-19-10-11-20(3,17)18;/h12H,4-11H2,1-3H3,(H,14,15);1H
InChIKeyYVWWZSOAFOLYBU-UHFFFAOYSA-N
MW433.36 g/mol
LogP0.97
Rot. Bonds6

About N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide

N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111512533) has the molecular formula C13H28IN3O3S and a molecular weight of 433.36 g/mol. Its IUPAC name is N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111512533
Molecular FormulaC13H28IN3O3S
Molecular Weight433.36 g/mol
Exact Mass433.09
IUPAC NameN',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCC(C)CC1.I
InChIInChI=1S/C13H27N3O3S.HI/c1-12-4-7-16(8-5-12)13(14-2)15-6-9-19-10-11-20(3,17)18;/h12H,4-11H2,1-3H3,(H,14,15);1H
InChIKeyYVWWZSOAFOLYBU-UHFFFAOYSA-N
XLogP0.97
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511095
N',4-dimethyl-N-(3-methylsulfonylpropyl)piperidine-1-carboximidamide
CID 111211139
N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516164
N-(2-ethylsulfonylethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210016
N-(2-methoxyethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211562
N-[2-(methanesulfonamido)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 119130831
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111517656
N-(3-butoxypropyl)-N',4-dimethylpiperidine-1-carboximidamide
CID 111210317
(3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide
CID 129381231
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111512709
N',4-dimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111211910
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512710

Frequently Asked Questions

What is the IUPAC name of N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide (CID 111512533) is N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)N1CCC(C)CC1.I.
What is the InChIKey of N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is YVWWZSOAFOLYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S.HI/c1-12-4-7-16(8-5-12)13(14-2)15-6-9-19-10-11-20(3,17)18;/h12H,4-11H2,1-3H3,(H,14,15);1H.
What are the key properties of N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide?
N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 433.36 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111512533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).