1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride

C14H18Cl4N2O2 — CID 119492518

IUPAC1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCNC1CCCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1.Cl
InChIInChI=1S/C14H17Cl3N2O2.ClH/c1-18-9-3-2-4-19(7-9)14(20)8-21-13-6-11(16)10(15)5-12(13)17;/h5-6,9,18H,2-4,7-8H2,1H3;1H
InChIKeyTXCBESARHBQANM-UHFFFAOYSA-N
MW388.12 g/mol
LogP3.66
Rot. Bonds4

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

1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (PubChem CID 119492518) has the molecular formula C14H18Cl4N2O2 and a molecular weight of 388.12 g/mol. Its IUPAC name is 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
PubChem CID119492518
Molecular FormulaC14H18Cl4N2O2
Molecular Weight388.12 g/mol
Exact Mass386.01
IUPAC Name1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCNC1CCCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1.Cl
InChIInChI=1S/C14H17Cl3N2O2.ClH/c1-18-9-3-2-4-19(7-9)14(20)8-21-13-6-11(16)10(15)5-12(13)17;/h5-6,9,18H,2-4,7-8H2,1H3;1H
InChIKeyTXCBESARHBQANM-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.12
LogP ≤ 53.66
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

1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119398073
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 107224280
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575488
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
2-(2-bromo-4-fluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488313
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119624635
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 115966082
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119647507

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (CID 119492518) is 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is CNC1CCCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1.Cl.
What is the InChIKey of 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The InChIKey is TXCBESARHBQANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O2.ClH/c1-18-9-3-2-4-19(7-9)14(20)8-21-13-6-11(16)10(15)5-12(13)17;/h5-6,9,18H,2-4,7-8H2,1H3;1H.
What are the key properties of 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride has a molecular weight of 388.12 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119492518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).