4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one

C12H16BrN3O — CID 114380447

IUPAC4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1ccc(Br)cc1N
InChIInChI=1S/C12H16BrN3O/c1-8-12(17)15-4-5-16(8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyQUVHVDBURUPMMB-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.35
Rot. Bonds2

About 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one

4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 114380447) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one
PubChem CID114380447
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1ccc(Br)cc1N
InChIInChI=1S/C12H16BrN3O/c1-8-12(17)15-4-5-16(8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyQUVHVDBURUPMMB-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71471883
2-(4-benzylpiperazin-1-yl)-N-(3-bromophenyl)acetamide
CID 2091118
N-(3-Bromo-4-methyl-phenyl)-2-(4-methyl-piperazin-1-yl)-acetamide
CID 24747139
N-(3-Bromo-4-methyl-phenyl)-2-(4-ethyl-piperazin-1-yl)-acetamide
CID 24761088
N-(3-bromo-2-methylphenyl)-2-methyl-1-propan-2-ylazetidine-2-carboxamide
CID 49778203
3-(4-benzylpiperazin-1-yl)-N-(3-bromophenyl)propanamide
CID 1281685
N'-(3-bromo-4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 71602887
N-[(3,4-dibromophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
CID 10228707
1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone
CID 90251738
2-(3-bromoanilino)-N-(2-ethyl-6-methylphenyl)acetamide
CID 29847588
tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate
CID 47059054
2-(6-Bromo-2,3-dihydroindol-1-yl)-1-piperidin-1-ylethanone
CID 162657227

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one (CID 114380447) is 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1Cc1ccc(Br)cc1N.
What is the InChIKey of 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is QUVHVDBURUPMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8-12(17)15-4-5-16(8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17).
What are the key properties of 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one?
4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 298.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 114380447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).