N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide

C15H22ClN3O — CID 111071453

IUPACN'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C15H22ClN3O/c1-12-4-3-8-19(11-12)15(17)18-7-9-20-14-6-2-5-13(16)10-14/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,17,18)
InChIKeyVGJQSXQOWPHMGF-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.77
Rot. Bonds4

About N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide

N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 111071453) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
PubChem CID111071453
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC NameN'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C15H22ClN3O/c1-12-4-3-8-19(11-12)15(17)18-7-9-20-14-6-2-5-13(16)10-14/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,17,18)
InChIKeyVGJQSXQOWPHMGF-UHFFFAOYSA-N
XLogP2.77
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N'-[2-(3-chlorophenoxy)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920552
N'-[2-(4-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111032344
N'-[2-(3,4-difluorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111806118
3-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide
CID 111036940
N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111043993
N'-[2-(4-chlorophenoxy)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920656
N'-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111032037
N'-[2-(3-chlorophenoxy)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955652
3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048077
N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide
CID 111082489
2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
CID 111071423
3-methyl-N'-(2-phenylethyl)piperidine-1-carboximidamide
CID 111022901

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide (CID 111071453) is N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide is CC1CCCN(/C(N)=N/CCOc2cccc(Cl)c2)C1.
What is the InChIKey of N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is VGJQSXQOWPHMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-12-4-3-8-19(11-12)15(17)18-7-9-20-14-6-2-5-13(16)10-14/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,17,18).
What are the key properties of N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide?
N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 295.81 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111071453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).