4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one

C13H17BrN2O — CID 63607709

IUPAC4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-13(2)12(17)15-6-7-16(13)9-10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyFSBIKMOMYCGGGM-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.16
Rot. Bonds2

About 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one

4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63607709) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one
PubChem CID63607709
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-13(2)12(17)15-6-7-16(13)9-10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyFSBIKMOMYCGGGM-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 54773617
4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
CID 55217466
4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-3,3-dimethylpiperazin-2-one
CID 102662978
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598930
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575
4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63606989
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66074859
4-[(4-hydrazinyl-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
CID 79259650
1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64884172
methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969587

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one (CID 63607709) is 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is FSBIKMOMYCGGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-13(2)12(17)15-6-7-16(13)9-10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,15,17).
What are the key properties of 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one?
4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63607709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).