ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H27F2IN4O2 — CID 111164474

IUPACethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1c(F)cccc1F)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H26F2N4O2.HI/c1-3-21-17(22-9-8-14-15(19)6-5-7-16(14)20)23-10-12-24(13-11-23)18(25)26-4-2;/h5-7H,3-4,8-13H2,1-2H3,(H,21,22);1H
InChIKeyGAYCWCMRHLUPMV-UHFFFAOYSA-N
MW496.34 g/mol
LogP2.86
Rot. Bonds5

About ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164474) has the molecular formula C18H27F2IN4O2 and a molecular weight of 496.34 g/mol. Its IUPAC name is ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164474
Molecular FormulaC18H27F2IN4O2
Molecular Weight496.34 g/mol
Exact Mass496.11
IUPAC Nameethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1c(F)cccc1F)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H26F2N4O2.HI/c1-3-21-17(22-9-8-14-15(19)6-5-7-16(14)20)23-10-12-24(13-11-23)18(25)26-4-2;/h5-7H,3-4,8-13H2,1-2H3,(H,21,22);1H
InChIKeyGAYCWCMRHLUPMV-UHFFFAOYSA-N
XLogP2.86
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 52.86
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

4-acetyl-N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962698
ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164580
ethyl 4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162836
N'-[2-(2,6-difluorophenyl)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740428
ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162624
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
N'-[2-(2,6-difluorophenyl)ethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145705
ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 109401320
ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164086
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162577
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164474) is ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCc1c(F)cccc1F)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is GAYCWCMRHLUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2.HI/c1-3-21-17(22-9-8-14-15(19)6-5-7-16(14)20)23-10-12-24(13-11-23)18(25)26-4-2;/h5-7H,3-4,8-13H2,1-2H3,(H,21,22);1H.
What are the key properties of ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 496.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).