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

C16H22Cl4N2O2 — CID 119647507

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCCNCC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1.Cl
InChIInChI=1S/C16H21Cl3N2O2.ClH/c1-2-20-9-11-3-5-21(6-4-11)16(22)10-23-15-8-13(18)12(17)7-14(15)19;/h7-8,11,20H,2-6,9-10H2,1H3;1H
InChIKeyZJUWWSCUYJPFFZ-UHFFFAOYSA-N
MW416.18 g/mol
LogP4.30
Rot. Bonds6

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

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (PubChem CID 119647507) has the molecular formula C16H22Cl4N2O2 and a molecular weight of 416.18 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
PubChem CID119647507
Molecular FormulaC16H22Cl4N2O2
Molecular Weight416.18 g/mol
Exact Mass414.04
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCCNCC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1.Cl
InChIInChI=1S/C16H21Cl3N2O2.ClH/c1-2-20-9-11-3-5-21(6-4-11)16(22)10-23-15-8-13(18)12(17)7-14(15)19;/h7-8,11,20H,2-6,9-10H2,1H3;1H
InChIKeyZJUWWSCUYJPFFZ-UHFFFAOYSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.18
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119644105
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119624635
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
2-(2-chloro-4-phenylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119645425
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-(2,5-dichlorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119542676
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 115966082
1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119492518
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119398073
3-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647198

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (CID 119647507) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is CCNCC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The InChIKey is ZJUWWSCUYJPFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2O2.ClH/c1-2-20-9-11-3-5-21(6-4-11)16(22)10-23-15-8-13(18)12(17)7-14(15)19;/h7-8,11,20H,2-6,9-10H2,1H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride has a molecular weight of 416.18 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119647507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).