ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H35IN4O4 — CID 110058529

IUPACethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CC2(C)CCCO2)NCCc2ccco2)CC1.I
InChIInChI=1S/C21H34N4O4.HI/c1-3-27-20(26)25-12-8-17(9-13-25)24-19(22-11-7-18-6-4-14-28-18)23-16-21(2)10-5-15-29-21;/h4,6,14,17H,3,5,7-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyZRHSQDVXKOWIMT-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.17
Rot. Bonds7

About ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110058529) has the molecular formula C21H35IN4O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110058529
Molecular FormulaC21H35IN4O4
Molecular Weight534.44 g/mol
Exact Mass534.17
IUPAC Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CC2(C)CCCO2)NCCc2ccco2)CC1.I
InChIInChI=1S/C21H34N4O4.HI/c1-3-27-20(26)25-12-8-17(9-13-25)24-19(22-11-7-18-6-4-14-28-18)23-16-21(2)10-5-15-29-21;/h4,6,14,17H,3,5,7-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyZRHSQDVXKOWIMT-UHFFFAOYSA-N
XLogP3.17
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(furan-2-yl)ethyl]-N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110051036
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820
ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862064
ethyl 4-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862391
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide
CID 110058501
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056916
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110053361
ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110058529) is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/CC2(C)CCCO2)NCCc2ccco2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ZRHSQDVXKOWIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4.HI/c1-3-27-20(26)25-12-8-17(9-13-25)24-19(22-11-7-18-6-4-14-28-18)23-16-21(2)10-5-15-29-21;/h4,6,14,17H,3,5,7-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 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'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110058529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).