4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione

C15H20BrN3O2 — CID 66063449

IUPAC4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione
SMILESCCC(N)C(c1ccccc1Br)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C15H20BrN3O2/c1-3-12(17)14(10-6-4-5-7-11(10)16)19-8-13(20)18-15(21)9(19)2/h4-7,9,12,14H,3,8,17H2,1-2H3,(H,18,20,21)
InChIKeyOUDPGVVDGIYIJZ-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.57
Rot. Bonds4

About 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione

4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione (PubChem CID 66063449) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione
PubChem CID66063449
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione
SMILESCCC(N)C(c1ccccc1Br)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C15H20BrN3O2/c1-3-12(17)14(10-6-4-5-7-11(10)16)19-8-13(20)18-15(21)9(19)2/h4-7,9,12,14H,3,8,17H2,1-2H3,(H,18,20,21)
InChIKeyOUDPGVVDGIYIJZ-UHFFFAOYSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-Bromo-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 742528
6-[3(R)-Amino-piperidin-1-yl]-1-(2-bromo-benzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11234761
6-[3(R)-Amino-piperidin-1-yl]-1-(2-bromo-benzyl)-1H-pyrimidine-2,4-dione
CID 11291901
(2S)-2-[(4-bromobenzyl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 44403029
2-[(4-bromophenyl)methyl-methylamino]-N-(3-phenylpropyl)acetamide
CID 2649393
2-[(4-bromophenyl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 4883221
N-(1-Benzylpiperidin-4-yl)-2-(2-bromophenyl)acetamide
CID 10834075
(S)-2-[1-(4-Bromo-phenyl)-ethylamino]-4-methyl-pentanoic acid cyanomethyl-amide
CID 44403032
(2S)-N-[(3S)-1-[2-(4-bromophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
CID 57394212
(S,E)-3-(2-bromobenzylidene)-6-methylpiperazine-2,5-dione
CID 6581795
(2S)-N-[(2-bromo-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67458149
(2S)-N-[(2-bromophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67460094

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione (CID 66063449) is 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione is CCC(N)C(c1ccccc1Br)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione?
The InChIKey is OUDPGVVDGIYIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-3-12(17)14(10-6-4-5-7-11(10)16)19-8-13(20)18-15(21)9(19)2/h4-7,9,12,14H,3,8,17H2,1-2H3,(H,18,20,21).
What are the key properties of 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione?
4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione has a molecular weight of 354.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(2-bromophenyl)butyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).