methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C16H22BrN2O3+ — CID 8741823

IUPACmethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(Br)cc2C)CC1
InChIInChI=1S/C16H21BrN2O3/c1-11-9-13(17)3-4-14(11)18-15(20)10-19-7-5-12(6-8-19)16(21)22-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,20)/p+1
InChIKeyJBCWMPNUZRWOQD-UHFFFAOYSA-O
MW370.27 g/mol
LogP1.16
Rot. Bonds4

About methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8741823) has the molecular formula C16H22BrN2O3+ and a molecular weight of 370.27 g/mol. Its IUPAC name is methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8741823
Molecular FormulaC16H22BrN2O3+
Molecular Weight370.27 g/mol
Exact Mass369.08
IUPAC Namemethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(Br)cc2C)CC1
InChIInChI=1S/C16H21BrN2O3/c1-11-9-13(17)3-4-14(11)18-15(20)10-19-7-5-12(6-8-19)16(21)22-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,20)/p+1
InChIKeyJBCWMPNUZRWOQD-UHFFFAOYSA-O
XLogP1.16
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741932
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 8583622
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
methyl (3R)-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758361
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531176
methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
CID 8741883
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931329
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742573

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8741823) is methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2ccc(Br)cc2C)CC1.
What is the InChIKey of methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is JBCWMPNUZRWOQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21BrN2O3/c1-11-9-13(17)3-4-14(11)18-15(20)10-19-7-5-12(6-8-19)16(21)22-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,20)/p+1.
What are the key properties of methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 370.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8741823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).