ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate

C19H25N3O5S — CID 88776830

IUPACethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S/C(=N/c2cc(OC)c(OC)cc2C#N)OC)CC1
InChIInChI=1S/C19H25N3O5S/c1-5-27-18(23)13-6-8-22(9-7-13)28-19(26-4)21-15-11-17(25-3)16(24-2)10-14(15)12-20/h10-11,13H,5-9H2,1-4H3/b21-19+
InChIKeyVNSNMCQOZBHCEG-XUTLUUPISA-N
MW407.49 g/mol
LogP3.13
Rot. Bonds6

About ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate

ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate (PubChem CID 88776830) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate
PubChem CID88776830
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nameethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S/C(=N/c2cc(OC)c(OC)cc2C#N)OC)CC1
InChIInChI=1S/C19H25N3O5S/c1-5-27-18(23)13-6-8-22(9-7-13)28-19(26-4)21-15-11-17(25-3)16(24-2)10-14(15)12-20/h10-11,13H,5-9H2,1-4H3/b21-19+
InChIKeyVNSNMCQOZBHCEG-XUTLUUPISA-N
XLogP3.13
TPSA93.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate
CID 70596494
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 35291596
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
ethyl 1-(2-cyano-5-methoxyphenyl)piperidine-3-carboxylate
CID 81296564
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831036

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate (CID 88776830) is ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S/C(=N/c2cc(OC)c(OC)cc2C#N)OC)CC1.
What is the InChIKey of ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate?
The InChIKey is VNSNMCQOZBHCEG-XUTLUUPISA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-5-27-18(23)13-6-8-22(9-7-13)28-19(26-4)21-15-11-17(25-3)16(24-2)10-14(15)12-20/h10-11,13H,5-9H2,1-4H3/b21-19+.
What are the key properties of ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate?
ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate is sourced from PubChem (CID 88776830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).