methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate

C16H20Br2N2O3 — CID 2402497

IUPACmethyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2c(Br)cc(C)cc2Br)CC1
InChIInChI=1S/C16H20Br2N2O3/c1-10-7-12(17)15(13(18)8-10)19-14(21)9-20-5-3-11(4-6-20)16(22)23-2/h7-8,11H,3-6,9H2,1-2H3,(H,19,21)
InChIKeyDEQZNXQKMUZYHX-UHFFFAOYSA-N
MW448.16 g/mol
LogP3.34
Rot. Bonds4

About methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 2402497) has the molecular formula C16H20Br2N2O3 and a molecular weight of 448.16 g/mol. Its IUPAC name is methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID2402497
Molecular FormulaC16H20Br2N2O3
Molecular Weight448.16 g/mol
Exact Mass445.98
IUPAC Namemethyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2c(Br)cc(C)cc2Br)CC1
InChIInChI=1S/C16H20Br2N2O3/c1-10-7-12(17)15(13(18)8-10)19-14(21)9-20-5-3-11(4-6-20)16(22)23-2/h7-8,11H,3-6,9H2,1-2H3,(H,19,21)
InChIKeyDEQZNXQKMUZYHX-UHFFFAOYSA-N
XLogP3.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742206
N-(2,6-dibromo-4-methylphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78962201
methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 60597140
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
CID 119904986
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
CID 91659383
N-(2,6-dibromo-4-methylphenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63264074
2-[(3R)-3-aminopiperidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 102977405
N-(2,6-dibromo-4-methylphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 46801135
methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47286802
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
methyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidine-4-carboxylate
CID 8591015
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742171

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate (CID 2402497) is methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2c(Br)cc(C)cc2Br)CC1.
What is the InChIKey of methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is DEQZNXQKMUZYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N2O3/c1-10-7-12(17)15(13(18)8-10)19-14(21)9-20-5-3-11(4-6-20)16(22)23-2/h7-8,11H,3-6,9H2,1-2H3,(H,19,21).
What are the key properties of methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 448.16 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 2402497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).