ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H26BrFIN3O2 — CID 111155264

IUPACethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C18H25BrFN3O2.HI/c1-3-21-18(22-12-14-11-15(20)5-6-16(14)19)23-9-7-13(8-10-23)17(24)25-4-2;/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,21,22);1H
InChIKeySTJXPVKHKYKNBK-UHFFFAOYSA-N
MW542.23 g/mol
LogP3.95
Rot. Bonds5

About ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155264) has the molecular formula C18H26BrFIN3O2 and a molecular weight of 542.23 g/mol. Its IUPAC name is ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155264
Molecular FormulaC18H26BrFIN3O2
Molecular Weight542.23 g/mol
Exact Mass541.02
IUPAC Nameethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C18H25BrFN3O2.HI/c1-3-21-18(22-12-14-11-15(20)5-6-16(14)19)23-9-7-13(8-10-23)17(24)25-4-2;/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,21,22);1H
InChIKeySTJXPVKHKYKNBK-UHFFFAOYSA-N
XLogP3.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156848
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155978
ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156271
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155264) is ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1Br)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is STJXPVKHKYKNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN3O2.HI/c1-3-21-18(22-12-14-11-15(20)5-6-16(14)19)23-9-7-13(8-10-23)17(24)25-4-2;/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 542.23 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).