ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate

C21H35N5O4 — CID 111163869

IUPACethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1
InChIInChI=1S/C21H35N5O4/c1-2-29-21(27)26-12-10-25(11-13-26)20(23-8-6-19-5-3-16-30-19)22-7-4-9-24-14-17-28-18-15-24/h3,5,16H,2,4,6-15,17-18H2,1H3,(H,22,23)
InChIKeyUCIXVAUFWGUEFB-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.26
Rot. Bonds8

About ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163869) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163869
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Nameethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1
InChIInChI=1S/C21H35N5O4/c1-2-29-21(27)26-12-10-25(11-13-26)20(23-8-6-19-5-3-16-30-19)22-7-4-9-24-14-17-28-18-15-24/h3,5,16H,2,4,6-15,17-18H2,1H3,(H,22,23)
InChIKeyUCIXVAUFWGUEFB-UHFFFAOYSA-N
XLogP1.26
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167781
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111167780
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252705
N-[2-(furan-2-yl)ethyl]-3,5-dimethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 111153989
ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163442
N'-butyl-N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367585
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539216
4-(cyclopentylmethoxy)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 110057410
N-[2-(furan-2-yl)ethyl]-3-(morpholin-4-ylmethyl)-N'-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 110056334
N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947333
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 110053364
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate (CID 111163869) is ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1.
What is the InChIKey of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is UCIXVAUFWGUEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-2-29-21(27)26-12-10-25(11-13-26)20(23-8-6-19-5-3-16-30-19)22-7-4-9-24-14-17-28-18-15-24/h3,5,16H,2,4,6-15,17-18H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).