N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C20H40IN3O3 — CID 109447112

IUPACN-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H39N3O3.HI/c1-4-20(24,5-2)16-22-19(21-6-3)23-12-10-17(11-13-23)26-15-18-9-7-8-14-25-18;/h17-18,24H,4-16H2,1-3H3,(H,21,22);1H
InChIKeyCTPIMBZUVJUHOM-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.17
Rot. Bonds8

About N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447112) has the molecular formula C20H40IN3O3 and a molecular weight of 497.46 g/mol. Its IUPAC name is N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109447112
Molecular FormulaC20H40IN3O3
Molecular Weight497.46 g/mol
Exact Mass497.21
IUPAC NameN-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H39N3O3.HI/c1-4-20(24,5-2)16-22-19(21-6-3)23-12-10-17(11-13-23)26-15-18-9-7-8-14-25-18;/h17-18,24H,4-16H2,1-3H3,(H,21,22);1H
InChIKeyCTPIMBZUVJUHOM-UHFFFAOYSA-N
XLogP3.17
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.17
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-ethyl-2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109447610
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(2,2,4-trimethylpentyl)piperidine-1-carboximidamide
CID 109449403
N'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 109447481
N-ethyl-N'-[(4-methylcyclohexyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448680
N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]acetamide
CID 109447633
N-ethyl-N'-(2-methylsulfonylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447116
N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447554
N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448635
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450349
N-ethyl-N'-(4-methylsulfanylbutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448496

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109447112) is N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)(CC)CC)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is CTPIMBZUVJUHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O3.HI/c1-4-20(24,5-2)16-22-19(21-6-3)23-12-10-17(11-13-23)26-15-18-9-7-8-14-25-18;/h17-18,24H,4-16H2,1-3H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 497.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).