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

C16H22Cl4N2O3 — CID 119664033

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl3N2O3.ClH/c17-12-8-14(19)15(9-13(12)18)24-10-16(22)21-5-2-11(3-6-21)23-7-1-4-20;/h8-9,11H,1-7,10,20H2;1H
InChIKeyQFZFGBYELWHSRP-UHFFFAOYSA-N
MW432.18 g/mol
LogP3.80
Rot. Bonds7

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (PubChem CID 119664033) has the molecular formula C16H22Cl4N2O3 and a molecular weight of 432.18 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
PubChem CID119664033
Molecular FormulaC16H22Cl4N2O3
Molecular Weight432.18 g/mol
Exact Mass430.04
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl3N2O3.ClH/c17-12-8-14(19)15(9-13(12)18)24-10-16(22)21-5-2-11(3-6-21)23-7-1-4-20;/h8-9,11H,1-7,10,20H2;1H
InChIKeyQFZFGBYELWHSRP-UHFFFAOYSA-N
XLogP3.80
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.18
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone
CID 119664301
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 119662482
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 119662771
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119661510
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119661488
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-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119624635
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-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (CID 119664033) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The InChIKey is QFZFGBYELWHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2O3.ClH/c17-12-8-14(19)15(9-13(12)18)24-10-16(22)21-5-2-11(3-6-21)23-7-1-4-20;/h8-9,11H,1-7,10,20H2;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride has a molecular weight of 432.18 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119664033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).