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

C20H34N4O2S — CID 111157021

IUPACethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(c2ccsc2)N(CC)CC)CC1
InChIInChI=1S/C20H34N4O2S/c1-5-23(6-2)18(17-10-13-27-15-17)14-22-20(21-4)24-11-8-16(9-12-24)19(25)26-7-3/h10,13,15-16,18H,5-9,11-12,14H2,1-4H3,(H,21,22)
InChIKeyYQFOWKPGUUDETB-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.98
Rot. Bonds8

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

ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157021) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157021
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Nameethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(c2ccsc2)N(CC)CC)CC1
InChIInChI=1S/C20H34N4O2S/c1-5-23(6-2)18(17-10-13-27-15-17)14-22-20(21-4)24-11-8-16(9-12-24)19(25)26-7-3/h10,13,15-16,18H,5-9,11-12,14H2,1-4H3,(H,21,22)
InChIKeyYQFOWKPGUUDETB-UHFFFAOYSA-N
XLogP2.98
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
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

ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155136
ethyl 4-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328118
ethyl 1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157301
ethyl 1-[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500120
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111497325
ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156197
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111497324
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155784
methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253439
N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 39209124
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
ethyl 1-[N-[[4-(diethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156152

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111157021) is ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC(c2ccsc2)N(CC)CC)CC1.
What is the InChIKey of ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is YQFOWKPGUUDETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-5-23(6-2)18(17-10-13-27-15-17)14-22-20(21-4)24-11-8-16(9-12-24)19(25)26-7-3/h10,13,15-16,18H,5-9,11-12,14H2,1-4H3,(H,21,22).
What are the key properties of ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 394.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).