ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

C17H24ClN3O2 — CID 110994023

IUPACethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccccc2Cl)C1
InChIInChI=1S/C17H24ClN3O2/c1-3-23-16(22)14-8-6-10-21(12-14)17(19-2)20-11-13-7-4-5-9-15(13)18/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,19,20)
InChIKeyYVJXMJPPHHFQNJ-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.69
Rot. Bonds4

About ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994023) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110994023
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Nameethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccccc2Cl)C1
InChIInChI=1S/C17H24ClN3O2/c1-3-23-16(22)14-8-6-10-21(12-14)17(19-2)20-11-13-7-4-5-9-15(13)18/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,19,20)
InChIKeyYVJXMJPPHHFQNJ-UHFFFAOYSA-N
XLogP2.69
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.69
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'}

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Related Compounds

ethyl 1-[N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993166
ethyl 1-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994885
ethyl 1-[N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993236
ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992996
ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110995019
ethyl 1-[N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993282
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993334
ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993777
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993425

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (CID 110994023) is ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCc2ccccc2Cl)C1.
What is the InChIKey of ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is YVJXMJPPHHFQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-3-23-16(22)14-8-6-10-21(12-14)17(19-2)20-11-13-7-4-5-9-15(13)18/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,19,20).
What are the key properties of ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).