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

C19H28F2IN3O2 — CID 111156848

IUPACethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)cc(F)c1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C19H27F2N3O2.HI/c1-3-22-19(23-8-5-14-11-16(20)13-17(21)12-14)24-9-6-15(7-10-24)18(25)26-4-2;/h11-13,15H,3-10H2,1-2H3,(H,22,23);1H
InChIKeyCDZIAMPQUVZYJX-UHFFFAOYSA-N
MW495.35 g/mol
LogP3.37
Rot. Bonds6

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

ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156848) has the molecular formula C19H28F2IN3O2 and a molecular weight of 495.35 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156848
Molecular FormulaC19H28F2IN3O2
Molecular Weight495.35 g/mol
Exact Mass495.12
IUPAC Nameethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)cc(F)c1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C19H27F2N3O2.HI/c1-3-22-19(23-8-5-14-11-16(20)13-17(21)12-14)24-9-6-15(7-10-24)18(25)26-4-2;/h11-13,15H,3-10H2,1-2H3,(H,22,23);1H
InChIKeyCDZIAMPQUVZYJX-UHFFFAOYSA-N
XLogP3.37
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 53.37
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

methyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252569
ethyl 1-[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155663
ethyl 1-[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156538
ethyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157083
ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155264
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157342
ethyl 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253367
ethyl 1-[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156264
ethyl 1-[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156540
ethyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155611

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156848) is ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCc1cc(F)cc(F)c1)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is CDZIAMPQUVZYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O2.HI/c1-3-22-19(23-8-5-14-11-16(20)13-17(21)12-14)24-9-6-15(7-10-24)18(25)26-4-2;/h11-13,15H,3-10H2,1-2H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 495.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).