methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

C16H21BrN3O4+ — CID 8561546

IUPACmethyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C16H20BrN3O4/c1-10-3-4-12(11(17)7-10)19-14(21)9-20-6-5-18-16(23)13(20)8-15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/p+1/t13-/m0/s1
InChIKeyNTHLJJLGKPMDNN-ZDUSSCGKSA-O
MW399.27 g/mol
LogP-0.36
Rot. Bonds5

About methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 8561546) has the molecular formula C16H21BrN3O4+ and a molecular weight of 399.27 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID8561546
Molecular FormulaC16H21BrN3O4+
Molecular Weight399.27 g/mol
Exact Mass398.07
IUPAC Namemethyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C16H20BrN3O4/c1-10-3-4-12(11(17)7-10)19-14(21)9-20-6-5-18-16(23)13(20)8-15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/p+1/t13-/m0/s1
InChIKeyNTHLJJLGKPMDNN-ZDUSSCGKSA-O
XLogP-0.36
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R)-1-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560867
methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561109
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560915
methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250960
methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8562102
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
propyl 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 7248064
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
N-(2-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554
2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54784712
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
CID 113000579

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 8561546) is methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is NTHLJJLGKPMDNN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H20BrN3O4/c1-10-3-4-12(11(17)7-10)19-14(21)9-20-6-5-18-16(23)13(20)8-15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 399.27 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 8561546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).