N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C19H32IN3O4S — CID 109426117

IUPACN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C19H31N3O4S.HI/c1-3-20-19(21-11-14-25-15-16-27(2,23)24)22-12-9-18(10-13-22)26-17-7-5-4-6-8-17;/h4-8,18H,3,9-16H2,1-2H3,(H,20,21);1H
InChIKeyBIPQIYRVHMETDO-UHFFFAOYSA-N
MW525.45 g/mol
LogP2.17
Rot. Bonds9

About N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109426117) has the molecular formula C19H32IN3O4S and a molecular weight of 525.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109426117
Molecular FormulaC19H32IN3O4S
Molecular Weight525.45 g/mol
Exact Mass525.12
IUPAC NameN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C19H31N3O4S.HI/c1-3-20-19(21-11-14-25-15-16-27(2,23)24)22-12-9-18(10-13-22)26-17-7-5-4-6-8-17;/h4-8,18H,3,9-16H2,1-2H3,(H,20,21);1H
InChIKeyBIPQIYRVHMETDO-UHFFFAOYSA-N
XLogP2.17
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428216
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426149
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493049
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426107
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109427886
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109426117) is N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOCCS(C)(=O)=O)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is BIPQIYRVHMETDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S.HI/c1-3-20-19(21-11-14-25-15-16-27(2,23)24)22-12-9-18(10-13-22)26-17-7-5-4-6-8-17;/h4-8,18H,3,9-16H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 525.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).