ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate

C16H21ClN2O2S — CID 59347508

IUPACethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/c2ccc(Cl)cc2)SC)CC1
InChIInChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-8-10-19(11-9-12)16(22-2)18-14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3/b18-16-
InChIKeySEARFQSMEUXEQD-VLGSPTGOSA-N
MW340.88 g/mol
LogP3.97
Rot. Bonds3

About ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate

ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate (PubChem CID 59347508) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate
PubChem CID59347508
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Nameethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/c2ccc(Cl)cc2)SC)CC1
InChIInChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-8-10-19(11-9-12)16(22-2)18-14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3/b18-16-
InChIKeySEARFQSMEUXEQD-VLGSPTGOSA-N
XLogP3.97
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
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

1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate
CID 44995824
ethyl 1-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxylate
CID 60561773
ethyl 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 46056192
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 55319408
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]piperidine-4-carboxylate
CID 3754378

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate (CID 59347508) is ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/c2ccc(Cl)cc2)SC)CC1.
What is the InChIKey of ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate?
The InChIKey is SEARFQSMEUXEQD-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-8-10-19(11-9-12)16(22-2)18-14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3/b18-16-.
What are the key properties of ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate has a molecular weight of 340.88 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59347508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).