ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H25F2IN4O2 — CID 111090312

IUPACethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2cc(F)cc(F)c2)CC1.I
InChIInChI=1S/C17H24F2N4O2.HI/c1-2-25-17(24)23-7-4-15(5-8-23)22-16(20)21-6-3-12-9-13(18)11-14(19)10-12;/h9-11,15H,2-8H2,1H3,(H3,20,21,22);1H
InChIKeyDRRRPIVBMSDUJG-UHFFFAOYSA-N
MW482.31 g/mol
LogP2.65
Rot. Bonds5

About ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111090312) has the molecular formula C17H25F2IN4O2 and a molecular weight of 482.31 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111090312
Molecular FormulaC17H25F2IN4O2
Molecular Weight482.31 g/mol
Exact Mass482.10
IUPAC Nameethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2cc(F)cc(F)c2)CC1.I
InChIInChI=1S/C17H24F2N4O2.HI/c1-2-25-17(24)23-7-4-15(5-8-23)22-16(20)21-6-3-12-9-13(18)11-14(19)10-12;/h9-11,15H,2-8H2,1H3,(H3,20,21,22);1H
InChIKeyDRRRPIVBMSDUJG-UHFFFAOYSA-N
XLogP2.65
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038215
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111038216
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-[2-(3,5-dimethylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111078544
ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111072174
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
1-cyclohexyl-2-[2-(3,5-difluorophenyl)ethyl]guanidine
CID 62615976
ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111029355

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111090312) is ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCc2cc(F)cc(F)c2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is DRRRPIVBMSDUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O2.HI/c1-2-25-17(24)23-7-4-15(5-8-23)22-16(20)21-6-3-12-9-13(18)11-14(19)10-12;/h9-11,15H,2-8H2,1H3,(H3,20,21,22);1H.
What are the key properties of ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 482.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111090312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).