N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C17H29IN4O3S — CID 111811655

IUPACN'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOCCNS(=O)(=O)c1cccc(C/N=C(\N)N2CCCC(C)C2)c1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-14-5-4-9-21(13-14)17(18)19-12-15-6-3-7-16(11-15)25(22,23)20-8-10-24-2;/h3,6-7,11,14,20H,4-5,8-10,12-13H2,1-2H3,(H2,18,19);1H
InChIKeyQHJOQNAPVUSOQV-UHFFFAOYSA-N
MW496.42 g/mol
LogP1.78
Rot. Bonds7

About N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111811655) has the molecular formula C17H29IN4O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111811655
Molecular FormulaC17H29IN4O3S
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC NameN'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOCCNS(=O)(=O)c1cccc(C/N=C(\N)N2CCCC(C)C2)c1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-14-5-4-9-21(13-14)17(18)19-12-15-6-3-7-16(11-15)25(22,23)20-8-10-24-2;/h3,6-7,11,14,20H,4-5,8-10,12-13H2,1-2H3,(H2,18,19);1H
InChIKeyQHJOQNAPVUSOQV-UHFFFAOYSA-N
XLogP1.78
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

N'-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111072739
N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111043993
1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811713
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111811705
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811681
3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048077
3-(3-aminopiperidine-1-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119377248
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111811710
N'-[[3-(methoxymethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920083
N'-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111041610
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111811655) is N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is COCCNS(=O)(=O)c1cccc(C/N=C(\N)N2CCCC(C)C2)c1.I.
What is the InChIKey of N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is QHJOQNAPVUSOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.HI/c1-14-5-4-9-21(13-14)17(18)19-12-15-6-3-7-16(11-15)25(22,23)20-8-10-24-2;/h3,6-7,11,14,20H,4-5,8-10,12-13H2,1-2H3,(H2,18,19);1H.
What are the key properties of N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111811655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).