4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C18H31IN4O3S — CID 111959118

IUPAC4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-4-20-18(22-11-9-16(10-12-22)25-5-2)21-14-15-7-6-8-17(13-15)26(23,24)19-3;/h6-8,13,16,19H,4-5,9-12,14H2,1-3H3,(H,20,21);1H
InChIKeyRPSQPLKDEJUZFD-UHFFFAOYSA-N
MW510.44 g/mol
LogP2.18
Rot. Bonds7

About 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111959118) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111959118
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC Name4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-4-20-18(22-11-9-16(10-12-22)25-5-2)21-14-15-7-6-8-17(13-15)26(23,24)19-3;/h6-8,13,16,19H,4-5,9-12,14H2,1-3H3,(H,20,21);1H
InChIKeyRPSQPLKDEJUZFD-UHFFFAOYSA-N
XLogP2.18
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
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'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186550
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165542
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111148829
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960032
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111959457
N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111959826
N'-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959364

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111959118) is 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCC(OCC)CC1.I.
What is the InChIKey of 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is RPSQPLKDEJUZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-4-20-18(22-11-9-16(10-12-22)25-5-2)21-14-15-7-6-8-17(13-15)26(23,24)19-3;/h6-8,13,16,19H,4-5,9-12,14H2,1-3H3,(H,20,21);1H.
What are the key properties of 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111959118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).