N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C22H37N3O2S — CID 109448507

IUPACN-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H37N3O2S/c1-4-23-21(24-17-22(2,3)20-9-7-15-28-20)25-12-10-18(11-13-25)27-16-19-8-5-6-14-26-19/h7,9,15,18-19H,4-6,8,10-14,16-17H2,1-3H3,(H,23,24)
InChIKeyUDYXWHPPPOUDJN-UHFFFAOYSA-N
MW407.62 g/mol
LogP4.04
Rot. Bonds7

About N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448507) has the molecular formula C22H37N3O2S and a molecular weight of 407.62 g/mol. Its IUPAC name is N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448507
Molecular FormulaC22H37N3O2S
Molecular Weight407.62 g/mol
Exact Mass407.26
IUPAC NameN-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H37N3O2S/c1-4-23-21(24-17-22(2,3)20-9-7-15-28-20)25-12-10-18(11-13-25)27-16-19-8-5-6-14-26-19/h7,9,15,18-19H,4-6,8,10-14,16-17H2,1-3H3,(H,23,24)
InChIKeyUDYXWHPPPOUDJN-UHFFFAOYSA-N
XLogP4.04
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.04
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-4-(oxan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 109448637
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449510
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(2,2,4-trimethylpentyl)piperidine-1-carboximidamide
CID 109449403
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447112
N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449500
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N-ethyl-N'-(furan-2-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449548
N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449568
N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448505
N-ethyl-N'-[2-(4-ethylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450239
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326
N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446959

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448507) is N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCN/C(=N\CC(C)(C)c1cccs1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is UDYXWHPPPOUDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2S/c1-4-23-21(24-17-22(2,3)20-9-7-15-28-20)25-12-10-18(11-13-25)27-16-19-8-5-6-14-26-19/h7,9,15,18-19H,4-6,8,10-14,16-17H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 407.62 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).