methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H31ClIN3O2 — CID 111253692

IUPACmethyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1Cl)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H30ClN3O2.HI/c1-5-22-19(24-12-10-15(11-13-24)18(25)26-4)23-14-20(2,3)16-8-6-7-9-17(16)21;/h6-9,15H,5,10-14H2,1-4H3,(H,22,23);1H
InChIKeyPUDZHMCKOGUCJU-UHFFFAOYSA-N
MW507.84 g/mol
LogP4.09
Rot. Bonds5

About methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253692) has the molecular formula C20H31ClIN3O2 and a molecular weight of 507.84 g/mol. Its IUPAC name is methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253692
Molecular FormulaC20H31ClIN3O2
Molecular Weight507.84 g/mol
Exact Mass507.11
IUPAC Namemethyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1Cl)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H30ClN3O2.HI/c1-5-22-19(24-12-10-15(11-13-24)18(25)26-4)23-14-20(2,3)16-8-6-7-9-17(16)21;/h6-9,15H,5,10-14H2,1-4H3,(H,22,23);1H
InChIKeyPUDZHMCKOGUCJU-UHFFFAOYSA-N
XLogP4.09
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.84
LogP ≤ 54.09
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-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156880
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
4-ethoxy-N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111960236
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254576
methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253480
methyl 1-[N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254809
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252943
methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253481

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253692) is methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC(C)(C)c1ccccc1Cl)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is PUDZHMCKOGUCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2.HI/c1-5-22-19(24-12-10-15(11-13-24)18(25)26-4)23-14-20(2,3)16-8-6-7-9-17(16)21;/h6-9,15H,5,10-14H2,1-4H3,(H,22,23);1H.
What are the key properties of methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 507.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).