N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C22H45IN4O3 — CID 109446934

IUPACN'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CCN(C)C)OCC)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H44N4O3.HI/c1-5-23-22(24-17-20(27-6-2)10-13-25(3)4)26-14-11-19(12-15-26)29-18-21-9-7-8-16-28-21;/h19-21H,5-18H2,1-4H3,(H,23,24);1H
InChIKeySNKBNRRQMUYPQP-UHFFFAOYSA-N
MW540.53 g/mol
LogP2.98
Rot. Bonds11

About N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109446934) has the molecular formula C22H45IN4O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109446934
Molecular FormulaC22H45IN4O3
Molecular Weight540.53 g/mol
Exact Mass540.25
IUPAC NameN'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CCN(C)C)OCC)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H44N4O3.HI/c1-5-23-22(24-17-20(27-6-2)10-13-25(3)4)26-14-11-19(12-15-26)29-18-21-9-7-8-16-28-21;/h19-21H,5-18H2,1-4H3,(H,23,24);1H
InChIKeySNKBNRRQMUYPQP-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447175
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449830
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448546
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447015
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450349
N-ethyl-2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109447610
N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447682
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449510
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447112
N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448545
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449452

Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109446934) is N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(CCN(C)C)OCC)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is SNKBNRRQMUYPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O3.HI/c1-5-23-22(24-17-20(27-6-2)10-13-25(3)4)26-14-11-19(12-15-26)29-18-21-9-7-8-16-28-21;/h19-21H,5-18H2,1-4H3,(H,23,24);1H.
What are the key properties of N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 540.53 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109446934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).