N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide

C17H24Cl3N2O2+ — CID 7477102

IUPACN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC1(C)CC(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC(C)(C)[NH2+]1
InChIInChI=1S/C17H23Cl3N2O2/c1-16(2)7-10(8-17(3,4)22-16)21-15(23)9-24-14-6-12(19)11(18)5-13(14)20/h5-6,10,22H,7-9H2,1-4H3,(H,21,23)/p+1
InChIKeyQSTPHRWMTCJLOA-UHFFFAOYSA-O
MW394.75 g/mol
LogP3.42
Rot. Bonds4

About N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 7477102) has the molecular formula C17H24Cl3N2O2+ and a molecular weight of 394.75 g/mol. Its IUPAC name is N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID7477102
Molecular FormulaC17H24Cl3N2O2+
Molecular Weight394.75 g/mol
Exact Mass393.09
IUPAC NameN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC1(C)CC(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC(C)(C)[NH2+]1
InChIInChI=1S/C17H23Cl3N2O2/c1-16(2)7-10(8-17(3,4)22-16)21-15(23)9-24-14-6-12(19)11(18)5-13(14)20/h5-6,10,22H,7-9H2,1-4H3,(H,21,23)/p+1
InChIKeyQSTPHRWMTCJLOA-UHFFFAOYSA-O
XLogP3.42
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.75
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetamide
CID 4085984
2-(3-methylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetamide
CID 7286124
N-pyrrolidin-3-yl-2-(2,4,5-trichlorophenoxy)acetamide
CID 119453282
2-(4-chlorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetamide
CID 7236739
N-(2-hydroxycyclohexyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 62367000
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23825650
N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2454817
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 49074675
N-[(3R)-2-oxooxolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 2525176
N-(2-methylpiperidin-3-yl)-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120577990
2-(4-chloro-2-methylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 870399
2,5-dichloro-4-[2-(cyclopropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910142

Frequently Asked Questions

What is the IUPAC name of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 7477102) is N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide is CC1(C)CC(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC(C)(C)[NH2+]1.
What is the InChIKey of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is QSTPHRWMTCJLOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23Cl3N2O2/c1-16(2)7-10(8-17(3,4)22-16)21-15(23)9-24-14-6-12(19)11(18)5-13(14)20/h5-6,10,22H,7-9H2,1-4H3,(H,21,23)/p+1.
What are the key properties of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 394.75 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 7477102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).