[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium

C19H29BrN3O2+ — CID 8790340

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
SMILESCC[C@H]1CCCCN1C(=O)C[NH+](C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C19H28BrN3O2/c1-4-16-7-5-6-10-23(16)19(25)13-22(3)12-18(24)21-17-9-8-15(20)11-14(17)2/h8-9,11,16H,4-7,10,12-13H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1
InChIKeyBHWXOYQVVMTAOM-INIZCTEOSA-O
MW411.36 g/mol
LogP2.00
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium (PubChem CID 8790340) has the molecular formula C19H29BrN3O2+ and a molecular weight of 411.36 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
PubChem CID8790340
Molecular FormulaC19H29BrN3O2+
Molecular Weight411.36 g/mol
Exact Mass410.14
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
SMILESCC[C@H]1CCCCN1C(=O)C[NH+](C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C19H28BrN3O2/c1-4-16-7-5-6-10-23(16)19(25)13-22(3)12-18(24)21-17-9-8-15(20)11-14(17)2/h8-9,11,16H,4-7,10,12-13H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1
InChIKeyBHWXOYQVVMTAOM-INIZCTEOSA-O
XLogP2.00
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
CID 8842566
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554689
N-(4-bromo-2-methylphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110863034
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 9303266
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303422
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]azanium
CID 8790611
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303392
N-(4-chloro-2-methylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990888
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9303287
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
2-acetamidoethyl-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8790467
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003128

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium (CID 8790340) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium is CC[C@H]1CCCCN1C(=O)C[NH+](C)CC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium?
The InChIKey is BHWXOYQVVMTAOM-INIZCTEOSA-O. The full InChI is InChI=1S/C19H28BrN3O2/c1-4-16-7-5-6-10-23(16)19(25)13-22(3)12-18(24)21-17-9-8-15(20)11-14(17)2/h8-9,11,16H,4-7,10,12-13H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium has a molecular weight of 411.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8790340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).