N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C26H42N4O2 — CID 109448505

IUPACN'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C26H42N4O2/c1-2-27-26(28-19-23-11-8-15-30(23)20-22-9-4-3-5-10-22)29-16-13-24(14-17-29)32-21-25-12-6-7-18-31-25/h3-5,9-10,23-25H,2,6-8,11-21H2,1H3,(H,27,28)
InChIKeyZQSSOLQSZCBLLZ-UHFFFAOYSA-N
MW442.65 g/mol
LogP3.67
Rot. Bonds8

About N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448505) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448505
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC NameN'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C26H42N4O2/c1-2-27-26(28-19-23-11-8-15-30(23)20-22-9-4-3-5-10-22)29-16-13-24(14-17-29)32-21-25-12-6-7-18-31-25/h3-5,9-10,23-25H,2,6-8,11-21H2,1H3,(H,27,28)
InChIKeyZQSSOLQSZCBLLZ-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448635
N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448948
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109449094
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449959
N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449500
N-ethyl-N'-[2-(4-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449430
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450364
N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449568
N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446959
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 109448637
N-ethyl-N'-[2-(4-ethylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450239

Frequently Asked Questions

What is the IUPAC name of N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448505) is N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCN/C(=N\CC1CCCN1Cc1ccccc1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is ZQSSOLQSZCBLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O2/c1-2-27-26(28-19-23-11-8-15-30(23)20-22-9-4-3-5-10-22)29-16-13-24(14-17-29)32-21-25-12-6-7-18-31-25/h3-5,9-10,23-25H,2,6-8,11-21H2,1H3,(H,27,28).
What are the key properties of N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 442.65 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).