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

C19H30N4O4 — CID 111539216

IUPACethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/CC2CCCO2)NCCc2ccco2)CC1
InChIInChI=1S/C19H30N4O4/c1-2-25-19(24)23-11-9-22(10-12-23)18(21-15-17-6-4-14-27-17)20-8-7-16-5-3-13-26-16/h3,5,13,17H,2,4,6-12,14-15H2,1H3,(H,20,21)
InChIKeyDRUDUTXVXBKGAA-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.72
Rot. Bonds6

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

ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111539216) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111539216
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nameethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/CC2CCCO2)NCCc2ccco2)CC1
InChIInChI=1S/C19H30N4O4/c1-2-25-19(24)23-11-9-22(10-12-23)18(21-15-17-6-4-14-27-17)20-8-7-16-5-3-13-26-16/h3,5,13,17H,2,4,6-12,14-15H2,1H3,(H,20,21)
InChIKeyDRUDUTXVXBKGAA-UHFFFAOYSA-N
XLogP1.72
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.72
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 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 110053364
2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111659936
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 110053521
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-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 110053684
N-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 110057122
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110051036
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053877
4-(cyclopentylmethoxy)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110057383
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301967
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163869
tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 110055412

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (CID 111539216) is ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/CC2CCCO2)NCCc2ccco2)CC1.
What is the InChIKey of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is DRUDUTXVXBKGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-2-25-19(24)23-11-9-22(10-12-23)18(21-15-17-6-4-14-27-17)20-8-7-16-5-3-13-26-16/h3,5,13,17H,2,4,6-12,14-15H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.72, 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'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111539216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).