ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H32N4O2S — CID 111329174

IUPACethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCSc1ccc(C)cc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H32N4O2S/c1-4-21-19(22-12-15-27-18-8-6-16(3)7-9-18)23-17-10-13-24(14-11-17)20(25)26-5-2/h6-9,17H,4-5,10-15H2,1-3H3,(H2,21,22,23)
InChIKeyKDEZEBLKMKWYCS-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.26
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329174) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329174
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCSc1ccc(C)cc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H32N4O2S/c1-4-21-19(22-12-15-27-18-8-6-16(3)7-9-18)23-17-10-13-24(14-11-17)20(25)26-5-2/h6-9,17H,4-5,10-15H2,1-3H3,(H2,21,22,23)
InChIKeyKDEZEBLKMKWYCS-UHFFFAOYSA-N
XLogP3.26
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110989052
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329174) is ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCSc1ccc(C)cc1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is KDEZEBLKMKWYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-4-21-19(22-12-15-27-18-8-6-16(3)7-9-18)23-17-10-13-24(14-11-17)20(25)26-5-2/h6-9,17H,4-5,10-15H2,1-3H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).