1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C15H19Cl3N2O2 — CID 119398073

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESCNCC1CCCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C15H19Cl3N2O2/c1-19-7-10-3-2-4-20(8-10)15(21)9-22-14-6-12(17)11(16)5-13(14)18/h5-6,10,19H,2-4,7-9H2,1H3
InChIKeyUIJOKNDZHVFWAX-UHFFFAOYSA-N
MW365.69 g/mol
LogP3.48
Rot. Bonds5

About 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 119398073) has the molecular formula C15H19Cl3N2O2 and a molecular weight of 365.69 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID119398073
Molecular FormulaC15H19Cl3N2O2
Molecular Weight365.69 g/mol
Exact Mass364.05
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESCNCC1CCCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C15H19Cl3N2O2/c1-19-7-10-3-2-4-20(8-10)15(21)9-22-14-6-12(17)11(16)5-13(14)18/h5-6,10,19H,2-4,7-9H2,1H3
InChIKeyUIJOKNDZHVFWAX-UHFFFAOYSA-N
XLogP3.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.69
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119394834
1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119492518
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 107224280
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538465
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119647507
2-(2-methoxy-4-prop-1-enylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 126795143
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
2-(2,5-dichlorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119542676
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]benzamide;hydrochloride
CID 119396958

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 119398073) is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is CNCC1CCCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is UIJOKNDZHVFWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N2O2/c1-19-7-10-3-2-4-20(8-10)15(21)9-22-14-6-12(17)11(16)5-13(14)18/h5-6,10,19H,2-4,7-9H2,1H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 365.69 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 119398073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).