methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C22H36IN3O2 — CID 111254576

IUPACmethyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C(C)(C)C)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H35N3O2.HI/c1-6-23-21(25-15-12-18(13-16-25)20(26)27-5)24-14-11-17-7-9-19(10-8-17)22(2,3)4;/h7-10,18H,6,11-16H2,1-5H3,(H,23,24);1H
InChIKeyZOQXWTPUSIOVCV-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.00
Rot. Bonds5

About methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254576) has the molecular formula C22H36IN3O2 and a molecular weight of 501.45 g/mol. Its IUPAC name is methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254576
Molecular FormulaC22H36IN3O2
Molecular Weight501.45 g/mol
Exact Mass501.19
IUPAC Namemethyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C(C)(C)C)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H35N3O2.HI/c1-6-23-21(25-15-12-18(13-16-25)20(26)27-5)24-14-11-17-7-9-19(10-8-17)22(2,3)4;/h7-10,18H,6,11-16H2,1-5H3,(H,23,24);1H
InChIKeyZOQXWTPUSIOVCV-UHFFFAOYSA-N
XLogP4.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.00
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
methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253367
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
methyl 1-[N'-[2-(2-ethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254846
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N'-[2-(2,4-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255311
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252134
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254576) is methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCc1ccc(C(C)(C)C)cc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is ZOQXWTPUSIOVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.HI/c1-6-23-21(25-15-12-18(13-16-25)20(26)27-5)24-14-11-17-7-9-19(10-8-17)22(2,3)4;/h7-10,18H,6,11-16H2,1-5H3,(H,23,24);1H.
What are the key properties of methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 501.45 g/mol, XLogP of 4.00, 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-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).