ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H33ClIN3O4 — CID 111155835

IUPACethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32ClN3O4.HI/c1-5-23-21(25-10-8-16(9-11-25)20(26)29-7-3)24-14-15-12-17(22)19(28-6-2)18(13-15)27-4;/h12-13,16H,5-11,14H2,1-4H3,(H,23,24);1H
InChIKeyXCLLYPIQPKLVOI-UHFFFAOYSA-N
MW553.87 g/mol
LogP4.11
Rot. Bonds8

About ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155835) has the molecular formula C21H33ClIN3O4 and a molecular weight of 553.87 g/mol. Its IUPAC name is ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155835
Molecular FormulaC21H33ClIN3O4
Molecular Weight553.87 g/mol
Exact Mass553.12
IUPAC Nameethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32ClN3O4.HI/c1-5-23-21(25-10-8-16(9-11-25)20(26)29-7-3)24-14-15-12-17(22)19(28-6-2)18(13-15)27-4;/h12-13,16H,5-11,14H2,1-4H3,(H,23,24);1H
InChIKeyXCLLYPIQPKLVOI-UHFFFAOYSA-N
XLogP4.11
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549962
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728368
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207715
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155835) is ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is XCLLYPIQPKLVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O4.HI/c1-5-23-21(25-10-8-16(9-11-25)20(26)29-7-3)24-14-15-12-17(22)19(28-6-2)18(13-15)27-4;/h12-13,16H,5-11,14H2,1-4H3,(H,23,24);1H.
What are the key properties of ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 553.87 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).