methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate

C15H18Cl3N2O3+ — CID 8001387

IUPACmethyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H17Cl3N2O3/c1-23-15(22)9-2-4-20(5-3-9)8-13(21)19-14-11(17)6-10(16)7-12(14)18/h6-7,9H,2-5,8H2,1H3,(H,19,21)/p+1
InChIKeyNEQPHRTUMHXNNN-UHFFFAOYSA-O
MW380.68 g/mol
LogP2.05
Rot. Bonds4

About methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8001387) has the molecular formula C15H18Cl3N2O3+ and a molecular weight of 380.68 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
PubChem CID8001387
Molecular FormulaC15H18Cl3N2O3+
Molecular Weight380.68 g/mol
Exact Mass379.04
IUPAC Namemethyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H17Cl3N2O3/c1-23-15(22)9-2-4-20(5-3-9)8-13(21)19-14-11(17)6-10(16)7-12(14)18/h6-7,9H,2-5,8H2,1H3,(H,19,21)/p+1
InChIKeyNEQPHRTUMHXNNN-UHFFFAOYSA-O
XLogP2.05
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.68
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 8930404
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742573
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742013
2-[(2R)-2-methylpiperidin-1-ium-1-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2697959
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
methyl 1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741932
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
methyl 1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555384
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742447

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate (CID 8001387) is methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is NEQPHRTUMHXNNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17Cl3N2O3/c1-23-15(22)9-2-4-20(5-3-9)8-13(21)19-14-11(17)6-10(16)7-12(14)18/h6-7,9H,2-5,8H2,1H3,(H,19,21)/p+1.
What are the key properties of methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 380.68 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8001387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).