ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H27ClIN3O3 — CID 111155851

IUPACethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCOc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H26ClN3O3.HI/c1-3-24-17(23)14-7-10-22(11-8-14)18(20-2)21-9-12-25-16-6-4-5-15(19)13-16;/h4-6,13-14H,3,7-12H2,1-2H3,(H,20,21);1H
InChIKeyJTFJDBHTASPGMS-UHFFFAOYSA-N
MW495.79 g/mol
LogP3.19
Rot. Bonds6

About ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155851) has the molecular formula C18H27ClIN3O3 and a molecular weight of 495.79 g/mol. Its IUPAC name is ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155851
Molecular FormulaC18H27ClIN3O3
Molecular Weight495.79 g/mol
Exact Mass495.08
IUPAC Nameethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCOc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H26ClN3O3.HI/c1-3-24-17(23)14-7-10-22(11-8-14)18(20-2)21-9-12-25-16-6-4-5-15(19)13-16;/h4-6,13-14H,3,7-12H2,1-2H3,(H,20,21);1H
InChIKeyJTFJDBHTASPGMS-UHFFFAOYSA-N
XLogP3.19
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155056
ethyl 1-[N-[2-(4-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157931
ethyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155721
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251983
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
ethyl 1-[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157375
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155307
ethyl 4-[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162981

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155851) is ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCCOc2cccc(Cl)c2)CC1.I.
What is the InChIKey of ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is JTFJDBHTASPGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3.HI/c1-3-24-17(23)14-7-10-22(11-8-14)18(20-2)21-9-12-25-16-6-4-5-15(19)13-16;/h4-6,13-14H,3,7-12H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 495.79 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).