ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate

C20H32N4O4 — CID 110053364

IUPACethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1
InChIInChI=1S/C20H32N4O4/c1-2-26-20(25)24-12-10-23(11-13-24)19(21-9-8-17-7-5-15-27-17)22-16-18-6-3-4-14-28-18/h5,7,15,18H,2-4,6,8-14,16H2,1H3,(H,21,22)
InChIKeyVWJFITWHMJFTQJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.11
Rot. Bonds6

About ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 110053364) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID110053364
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nameethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1
InChIInChI=1S/C20H32N4O4/c1-2-26-20(25)24-12-10-23(11-13-24)19(21-9-8-17-7-5-15-27-17)22-16-18-6-3-4-14-28-18/h5,7,15,18H,2-4,6,8-14,16H2,1H3,(H,21,22)
InChIKeyVWJFITWHMJFTQJ-UHFFFAOYSA-N
XLogP2.11
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.11
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 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-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

ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539216
2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 110053832
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 110053521
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 110053684
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053877
N-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 110057122
2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111659936
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110051036
tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 110055412
4-(cyclopentylmethoxy)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110057383
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056230
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (CID 110053364) is ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.
What is the InChIKey of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is VWJFITWHMJFTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-2-26-20(25)24-12-10-23(11-13-24)19(21-9-8-17-7-5-15-27-17)22-16-18-6-3-4-14-28-18/h5,7,15,18H,2-4,6,8-14,16H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110053364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).