N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide

C18H28ClN3OS — CID 111958721

IUPACN'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCSc1ccc(Cl)cc1)N1CCC(OCC)CC1
InChIInChI=1S/C18H28ClN3OS/c1-3-20-18(22-12-9-16(10-13-22)23-4-2)21-11-14-24-17-7-5-15(19)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,20,21)
InChIKeyYDZILDSCHHMFHP-UHFFFAOYSA-N
MW369.96 g/mol
LogP3.90
Rot. Bonds7

About N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide

N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide (PubChem CID 111958721) has the molecular formula C18H28ClN3OS and a molecular weight of 369.96 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
PubChem CID111958721
Molecular FormulaC18H28ClN3OS
Molecular Weight369.96 g/mol
Exact Mass369.16
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCSc1ccc(Cl)cc1)N1CCC(OCC)CC1
InChIInChI=1S/C18H28ClN3OS/c1-3-20-18(22-12-9-16(10-13-22)23-4-2)21-11-14-24-17-7-5-15(19)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,20,21)
InChIKeyYDZILDSCHHMFHP-UHFFFAOYSA-N
XLogP3.90
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.96
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N'-[2-(4-chlorophenyl)sulfanylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963603
N'-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959364
methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254155
4-ethoxy-N-ethyl-N'-[2-(3-methoxyphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959158
N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
CID 111958483
4-ethoxy-N-ethyl-N'-(3-phenylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111958824
4-ethoxy-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide
CID 111958661
N'-[2-(4-butoxyphenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959163
N'-[3-(2,6-dimethylphenoxy)propyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958420
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958879
4-ethoxy-N-ethyl-N'-[3-(2-methylpropoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111959036
N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959257

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide (CID 111958721) is N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide is CCN/C(=N\CCSc1ccc(Cl)cc1)N1CCC(OCC)CC1.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The InChIKey is YDZILDSCHHMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3OS/c1-3-20-18(22-12-9-16(10-13-22)23-4-2)21-11-14-24-17-7-5-15(19)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,20,21).
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide has a molecular weight of 369.96 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111958721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).