1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione

C16H21BrN2O2 — CID 64872913

IUPAC1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
SMILESCCC(C)C1C(=O)NC(C)C(=O)N1Cc1ccccc1Br
InChIInChI=1S/C16H21BrN2O2/c1-4-10(2)14-15(20)18-11(3)16(21)19(14)9-12-7-5-6-8-13(12)17/h5-8,10-11,14H,4,9H2,1-3H3,(H,18,20)
InChIKeyWNANYTIUQKVSMQ-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.71
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione

1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione (PubChem CID 64872913) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
PubChem CID64872913
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
SMILESCCC(C)C1C(=O)NC(C)C(=O)N1Cc1ccccc1Br
InChIInChI=1S/C16H21BrN2O2/c1-4-10(2)14-15(20)18-11(3)16(21)19(14)9-12-7-5-6-8-13(12)17/h5-8,10-11,14H,4,9H2,1-3H3,(H,18,20)
InChIKeyWNANYTIUQKVSMQ-UHFFFAOYSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromothiophen-2-yl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
CID 64872716
6-butan-2-yl-3-methyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64873895
1-[(2-fluorophenyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64874080
(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11619735
1-[(2-chlorophenyl)methyl]-3-methyl-6-(1-phenylethyl)piperazine-2,5-dione
CID 10089674
6-butan-2-yl-1-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 64872717
6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione
CID 107902008
6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627618
1-[(3-ethyl-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 82748766
1-[(2-bromophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64880254
1-[(4-bromothiophen-2-yl)methyl]-6-butan-2-yl-3-ethylpiperazine-2,5-dione
CID 64902609
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64875269

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione (CID 64872913) is 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione is CCC(C)C1C(=O)NC(C)C(=O)N1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione?
The InChIKey is WNANYTIUQKVSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-10(2)14-15(20)18-11(3)16(21)19(14)9-12-7-5-6-8-13(12)17/h5-8,10-11,14H,4,9H2,1-3H3,(H,18,20).
What are the key properties of 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione?
1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 64872913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).