ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate

C24H34N4O3 — CID 111860820

IUPACethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CCCc2ccccc2)NCCc2ccco2)CC1
InChIInChI=1S/C24H34N4O3/c1-2-30-24(29)28-17-13-21(14-18-28)27-23(26-16-12-22-11-7-19-31-22)25-15-6-10-20-8-4-3-5-9-20/h3-5,7-9,11,19,21H,2,6,10,12-18H2,1H3,(H2,25,26,27)
InChIKeyTXRDAHKGPVBNLS-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.61
Rot. Bonds9

About ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111860820) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111860820
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CCCc2ccccc2)NCCc2ccco2)CC1
InChIInChI=1S/C24H34N4O3/c1-2-30-24(29)28-17-13-21(14-18-28)27-23(26-16-12-22-11-7-19-31-22)25-15-6-10-20-8-4-3-5-9-20/h3-5,7-9,11,19,21H,2,6,10,12-18H2,1H3,(H2,25,26,27)
InChIKeyTXRDAHKGPVBNLS-UHFFFAOYSA-N
XLogP3.61
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111861916
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861076
ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862064
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110051036
ethyl 4-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862391
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110058529
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056916
2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059891
4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide
CID 110055026
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111860820) is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/CCCc2ccccc2)NCCc2ccco2)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is TXRDAHKGPVBNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-2-30-24(29)28-17-13-21(14-18-28)27-23(26-16-12-22-11-7-19-31-22)25-15-6-10-20-8-4-3-5-9-20/h3-5,7-9,11,19,21H,2,6,10,12-18H2,1H3,(H2,25,26,27).
What are the key properties of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111860820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).