methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate

C16H21BrN2O3 — CID 8742206

IUPACmethyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C16H21BrN2O3/c1-11-9-13(3-4-14(11)17)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)
InChIKeyQTMYWZNHCWZLJI-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.58
Rot. Bonds4

About methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8742206) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8742206
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Namemethyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C16H21BrN2O3/c1-11-9-13(3-4-14(11)17)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)
InChIKeyQTMYWZNHCWZLJI-UHFFFAOYSA-N
XLogP2.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8530988
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
N-[1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37466938
1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816386
methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 2402497
methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47286802
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide;hydrochloride
CID 119920700
methyl 1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731413
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742171
N-(4-bromo-3-methylphenyl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetamide
CID 81495521
methyl 1-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742308

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate (CID 8742206) is methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2ccc(Br)c(C)c2)CC1.
What is the InChIKey of methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is QTMYWZNHCWZLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-11-9-13(3-4-14(11)17)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).
What are the key properties of methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 369.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8742206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).