N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C18H31IN4O3S — CID 109428216

IUPACN-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-3-19-18(20-12-7-13-21-26(2,23)24)22-14-10-17(11-15-22)25-16-8-5-4-6-9-16;/h4-6,8-9,17,21H,3,7,10-15H2,1-2H3,(H,19,20);1H
InChIKeyAKFZUXGQRMMQEP-UHFFFAOYSA-N
MW510.44 g/mol
LogP2.05
Rot. Bonds8

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

N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109428216) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109428216
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC NameN-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-3-19-18(20-12-7-13-21-26(2,23)24)22-14-10-17(11-15-22)25-16-8-5-4-6-9-16;/h4-6,8-9,17,21H,3,7,10-15H2,1-2H3,(H,19,20);1H
InChIKeyAKFZUXGQRMMQEP-UHFFFAOYSA-N
XLogP2.05
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 52.05
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'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426117
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426149
N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426107
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426900
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N-ethyl-N'-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427830
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425791
N-ethyl-N'-(2-morpholin-4-ylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427606
N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426614

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109428216) is N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCNS(C)(=O)=O)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is AKFZUXGQRMMQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-3-19-18(20-12-7-13-21-26(2,23)24)22-14-10-17(11-15-22)25-16-8-5-4-6-9-16;/h4-6,8-9,17,21H,3,7,10-15H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109428216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).