N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide

C18H30IN3O2S — CID 111210234

IUPACN'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCC(C)CC1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-3-19-18(21-13-10-16(2)11-14-21)20-12-7-15-24(22,23)17-8-5-4-6-9-17;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,19,20);1H
InChIKeyNYRNKOKVSPCSTR-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.17
Rot. Bonds6

About N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide

N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111210234) has the molecular formula C18H30IN3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111210234
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC NameN'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCC(C)CC1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-3-19-18(21-13-10-16(2)11-14-21)20-12-7-15-24(22,23)17-8-5-4-6-9-17;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,19,20);1H
InChIKeyNYRNKOKVSPCSTR-UHFFFAOYSA-N
XLogP3.17
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.17
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959708
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
N'-[3-(benzenesulfonyl)propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920487
N'-[2-(benzenesulfonyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956071
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300769
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
ethyl 1-[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110993515
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290229
N-ethyl-4-methyl-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 111210298
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557
N-ethyl-4-methyl-N'-[4-(2-phenylethoxy)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111211666

Frequently Asked Questions

What is the IUPAC name of N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide (CID 111210234) is N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCC(C)CC1.I.
What is the InChIKey of N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is NYRNKOKVSPCSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-3-19-18(21-13-10-16(2)11-14-21)20-12-7-15-24(22,23)17-8-5-4-6-9-17;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,19,20);1H.
What are the key properties of N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111210234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).