methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H27IN4O2 — CID 111254366

IUPACmethyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc2cccnc12)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H26N4O2.HI/c1-3-21-20(24-12-9-16(10-13-24)19(25)26-2)23-14-17-7-4-6-15-8-5-11-22-18(15)17;/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H,21,23);1H
InChIKeyBGWMUEHAFSMNJY-UHFFFAOYSA-N
MW482.37 g/mol
LogP3.20
Rot. Bonds4

About methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254366) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254366
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Namemethyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc2cccnc12)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H26N4O2.HI/c1-3-21-20(24-12-9-16(10-13-24)19(25)26-2)23-14-17-7-4-6-15-8-5-11-22-18(15)17;/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H,21,23);1H
InChIKeyBGWMUEHAFSMNJY-UHFFFAOYSA-N
XLogP3.20
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254367
methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254680
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
methyl 1-[N-ethyl-N'-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252691
ethyl 1-[N'-methyl-N-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155211
methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252316
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
N-ethyl-N'-(2-quinolin-8-ylethyl)pyrrolidine-1-carboximidamide
CID 110956662
methyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253145
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254366) is methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1cccc2cccnc12)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is BGWMUEHAFSMNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-3-21-20(24-12-9-16(10-13-24)19(25)26-2)23-14-17-7-4-6-15-8-5-11-22-18(15)17;/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H,21,23);1H.
What are the key properties of methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).