4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide

C20H33N3O2S — CID 111960665

IUPAC4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCC(C)CSc2ccccc2OC)CC1
InChIInChI=1S/C20H33N3O2S/c1-5-25-17-10-12-23(13-11-17)20(21-3)22-14-16(2)15-26-19-9-7-6-8-18(19)24-4/h6-9,16-17H,5,10-15H2,1-4H3,(H,21,22)
InChIKeySONZIVILIAIBTI-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.50
Rot. Bonds8

About 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide

4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide (PubChem CID 111960665) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide
PubChem CID111960665
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCC(C)CSc2ccccc2OC)CC1
InChIInChI=1S/C20H33N3O2S/c1-5-25-17-10-12-23(13-11-17)20(21-3)22-14-16(2)15-26-19-9-7-6-8-18(19)24-4/h6-9,16-17H,5,10-15H2,1-4H3,(H,21,22)
InChIKeySONZIVILIAIBTI-UHFFFAOYSA-N
XLogP3.50
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.50
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-(2,2-diphenylethyl)-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958951
4-ethoxy-N'-methyl-N-(2-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111958540
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300980
4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168066
N-[2-(2,6-dichlorophenyl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958911
N-(3,3-diphenylpropyl)-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958668
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915759
4-ethoxy-N-[(2-ethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960028
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956557
1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
CID 110954524
4-ethoxy-N-[2-(2-ethoxyphenyl)ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111958497
4-ethoxy-N'-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)piperidine-1-carboximidamide
CID 111958495

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide (CID 111960665) is 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide is CCOC1CCN(/C(=N/C)NCC(C)CSc2ccccc2OC)CC1.
What is the InChIKey of 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide?
The InChIKey is SONZIVILIAIBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-5-25-17-10-12-23(13-11-17)20(21-3)22-14-16(2)15-26-19-9-7-6-8-18(19)24-4/h6-9,16-17H,5,10-15H2,1-4H3,(H,21,22).
What are the key properties of 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide?
4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide has a molecular weight of 379.57 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111960665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).