N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C12H27IN4O2S — CID 111144709

IUPACN-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCCC(C)C1.I
InChIInChI=1S/C12H26N4O2S.HI/c1-4-13-12(14-7-8-15-19(3,17)18)16-9-5-6-11(2)10-16;/h11,15H,4-10H2,1-3H3,(H,13,14);1H
InChIKeyVTBGVIJLZXMQMF-UHFFFAOYSA-N
MW418.35 g/mol
LogP0.85
Rot. Bonds5

About N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111144709) has the molecular formula C12H27IN4O2S and a molecular weight of 418.35 g/mol. Its IUPAC name is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111144709
Molecular FormulaC12H27IN4O2S
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCCC(C)C1.I
InChIInChI=1S/C12H26N4O2S.HI/c1-4-13-12(14-7-8-15-19(3,17)18)16-9-5-6-11(2)10-16;/h11,15H,4-10H2,1-3H3,(H,13,14);1H
InChIKeyVTBGVIJLZXMQMF-UHFFFAOYSA-N
XLogP0.85
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145493
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736435
N-[2-(methanesulfonamido)ethyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111145038
N-[3-(methanesulfonamido)propyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145153
ethyl 1-[N-ethyl-N'-[3-(methanesulfonamido)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993742
N'-(cyclopropylmethyl)-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144379
N-ethyl-N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144639
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3-methylpiperidine-1-carboximidamide
CID 111144884
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 111145045
N-ethyl-3-methyl-N'-prop-2-ynylpiperidine-1-carboximidamide;hydroiodide
CID 111144659

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111144709) is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNS(C)(=O)=O)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is VTBGVIJLZXMQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2S.HI/c1-4-13-12(14-7-8-15-19(3,17)18)16-9-5-6-11(2)10-16;/h11,15H,4-10H2,1-3H3,(H,13,14);1H.
What are the key properties of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 418.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).