ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C20H34N4O3 — CID 111155136

IUPACethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(c2ccco2)N(CC)CC)CC1
InChIInChI=1S/C20H34N4O3/c1-5-23(6-2)17(18-9-8-14-27-18)15-22-20(21-4)24-12-10-16(11-13-24)19(25)26-7-3/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H,21,22)
InChIKeyLNHMLUYOJDGICL-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.51
Rot. Bonds8

About ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155136) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111155136
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nameethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(c2ccco2)N(CC)CC)CC1
InChIInChI=1S/C20H34N4O3/c1-5-23(6-2)17(18-9-8-14-27-18)15-22-20(21-4)24-12-10-16(11-13-24)19(25)26-7-3/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H,21,22)
InChIKeyLNHMLUYOJDGICL-UHFFFAOYSA-N
XLogP2.51
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.51
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'}

Analyze ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210893
ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157021
tert-butyl N-[1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730694
N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728311
ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156197
N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220205
ethyl 1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157301
ethyl 1-[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157442
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155784
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111497325
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155642

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111155136) is ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC(c2ccco2)N(CC)CC)CC1.
What is the InChIKey of ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is LNHMLUYOJDGICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-5-23(6-2)17(18-9-8-14-27-18)15-22-20(21-4)24-12-10-16(11-13-24)19(25)26-7-3/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H,21,22).
What are the key properties of ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 2.51, 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-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).