ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H35N5O2S — CID 111328118

IUPACethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(c2ccsc2)N(CC)CC)CC1
InChIInChI=1S/C20H35N5O2S/c1-5-24(6-2)18(16-10-13-28-15-16)14-22-19(21-4)23-17-8-11-25(12-9-17)20(26)27-7-3/h10,13,15,17-18H,5-9,11-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyCTOIMCOYGZIZRB-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.92
Rot. Bonds8

About ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328118) has the molecular formula C20H35N5O2S and a molecular weight of 409.60 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328118
Molecular FormulaC20H35N5O2S
Molecular Weight409.60 g/mol
Exact Mass409.25
IUPAC Nameethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(c2ccsc2)N(CC)CC)CC1
InChIInChI=1S/C20H35N5O2S/c1-5-24(6-2)18(16-10-13-28-15-16)14-22-19(21-4)23-17-8-11-25(12-9-17)20(26)27-7-3/h10,13,15,17-18H,5-9,11-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyCTOIMCOYGZIZRB-UHFFFAOYSA-N
XLogP2.92
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017263
ethyl 4-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328556
ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157021
ethyl 4-[[N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111755336
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 4-[[N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328321
ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327843
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111328118) is ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC(c2ccsc2)N(CC)CC)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is CTOIMCOYGZIZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S/c1-5-24(6-2)18(16-10-13-28-15-16)14-22-19(21-4)23-17-8-11-25(12-9-17)20(26)27-7-3/h10,13,15,17-18H,5-9,11-12,14H2,1-4H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 409.60 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).