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

C21H42N4O3 — CID 109447175

IUPACN-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCOC(CCN(C)C)CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H42N4O3/c1-5-26-19(9-12-24(3)4)16-23-21(22-2)25-13-10-18(11-14-25)28-17-20-8-6-7-15-27-20/h18-20H,5-17H2,1-4H3,(H,22,23)
InChIKeyZAWJLUMLKWVAHL-UHFFFAOYSA-N
MW398.59 g/mol
LogP1.97
Rot. Bonds10

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

N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109447175) has the molecular formula C21H42N4O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109447175
Molecular FormulaC21H42N4O3
Molecular Weight398.59 g/mol
Exact Mass398.33
IUPAC NameN-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCOC(CCN(C)C)CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H42N4O3/c1-5-26-19(9-12-24(3)4)16-23-21(22-2)25-13-10-18(11-14-25)28-17-20-8-6-7-15-27-20/h18-20H,5-17H2,1-4H3,(H,22,23)
InChIKeyZAWJLUMLKWVAHL-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 51.97
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'}

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Related Compounds

N'-[4-(dimethylamino)-2-ethoxybutyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446934
N-[2-(dimethylamino)-3-ethylpentyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449245
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447389
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447947
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446903
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448362
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447864
N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447344
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448407
N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448801

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109447175) is N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCOC(CCN(C)C)CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is ZAWJLUMLKWVAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O3/c1-5-26-19(9-12-24(3)4)16-23-21(22-2)25-13-10-18(11-14-25)28-17-20-8-6-7-15-27-20/h18-20H,5-17H2,1-4H3,(H,22,23).
What are the key properties of N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 398.59 g/mol, XLogP of 1.97, 10 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'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109447175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).