ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C21H34IN3O3 — CID 110993182

IUPACethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C21H33N3O3.HI/c1-4-22-21(24-13-7-8-19(15-24)20(25)27-6-3)23-14-17-9-11-18(12-10-17)16-26-5-2;/h9-12,19H,4-8,13-16H2,1-3H3,(H,22,23);1H
InChIKeyAPKCDGNEMDZTBJ-UHFFFAOYSA-N
MW503.43 g/mol
LogP3.58
Rot. Bonds8

About ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993182) has the molecular formula C21H34IN3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993182
Molecular FormulaC21H34IN3O3
Molecular Weight503.43 g/mol
Exact Mass503.16
IUPAC Nameethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C21H33N3O3.HI/c1-4-22-21(24-13-7-8-19(15-24)20(25)27-6-3)23-14-17-9-11-18(12-10-17)16-26-5-2;/h9-12,19H,4-8,13-16H2,1-3H3,(H,22,23);1H
InChIKeyAPKCDGNEMDZTBJ-UHFFFAOYSA-N
XLogP3.58
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.58
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

ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994586
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994587
ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993122
ethyl 1-[N-ethyl-N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994712
ethyl 1-[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993230
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955255
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
ethyl 1-[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157345
ethyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994168
ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994412

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993182) is ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(COCC)cc1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is APKCDGNEMDZTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.HI/c1-4-22-21(24-13-7-8-19(15-24)20(25)27-6-3)23-14-17-9-11-18(12-10-17)16-26-5-2;/h9-12,19H,4-8,13-16H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).