N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide

C21H35IN4O3S — CID 111960616

IUPACN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N\C)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.I
InChIInChI=1S/C21H34N4O3S.HI/c1-3-28-19-11-13-24(14-12-19)21(22-2)23-17-18-9-15-25(16-10-18)29(26,27)20-7-5-4-6-8-20;/h4-8,18-19H,3,9-17H2,1-2H3,(H,22,23);1H
InChIKeyJFHRKIMIMWGFDQ-UHFFFAOYSA-N
MW550.51 g/mol
LogP2.78
Rot. Bonds6

About N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111960616) has the molecular formula C21H35IN4O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111960616
Molecular FormulaC21H35IN4O3S
Molecular Weight550.51 g/mol
Exact Mass550.15
IUPAC NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N\C)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.I
InChIInChI=1S/C21H34N4O3S.HI/c1-3-28-19-11-13-24(14-12-19)21(22-2)23-17-18-9-15-25(16-10-18)29(26,27)20-7-5-4-6-8-20;/h4-8,18-19H,3,9-17H2,1-2H3,(H,22,23);1H
InChIKeyJFHRKIMIMWGFDQ-UHFFFAOYSA-N
XLogP2.78
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960617
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153437
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636558
N-(2,2-diphenylethyl)-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958951
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
4-ethoxy-N'-methyl-N-(2-phenoxyethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958946
4-ethoxy-N'-methyl-N-(2-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111958540
N-(3,3-diphenylpropyl)-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958668
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640

Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 111960616) is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide is CCOC1CCN(/C(=N\C)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.I.
What is the InChIKey of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is JFHRKIMIMWGFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S.HI/c1-3-28-19-11-13-24(14-12-19)21(22-2)23-17-18-9-15-25(16-10-18)29(26,27)20-7-5-4-6-8-20;/h4-8,18-19H,3,9-17H2,1-2H3,(H,22,23);1H.
What are the key properties of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 550.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111960616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).