1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one

C14H20BrN3O — CID 84606825

IUPAC1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one
SMILESCc1ccc(N2CCNC(CN(C)C)C2=O)c(Br)c1
InChIInChI=1S/C14H20BrN3O/c1-10-4-5-13(11(15)8-10)18-7-6-16-12(14(18)19)9-17(2)3/h4-5,8,12,16H,6-7,9H2,1-3H3
InChIKeyMGXAKSPAZKBEPA-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.62
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one

1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one (PubChem CID 84606825) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one
PubChem CID84606825
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one
SMILESCc1ccc(N2CCNC(CN(C)C)C2=O)c(Br)c1
InChIInChI=1S/C14H20BrN3O/c1-10-4-5-13(11(15)8-10)18-7-6-16-12(14(18)19)9-17(2)3/h4-5,8,12,16H,6-7,9H2,1-3H3
InChIKeyMGXAKSPAZKBEPA-UHFFFAOYSA-N
XLogP1.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one
CID 82307419
1-(2-bromo-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64962057
2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3140663
1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione
CID 64962058
1-(2-bromo-4-methylphenyl)-3,3-diethylpiperazine-2,5-dione
CID 64961939
1-(2-fluoro-5-methylphenyl)-3-methylpiperazin-2-one
CID 24716104
1-(2-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one
CID 84607797
1-(2-bromo-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 139516178
(1R,2R,6S,7S)-4-(2-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177179
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
3-[(2-bromophenyl)methyl]-1-(2-methoxyphenyl)piperazin-2-one
CID 110243258

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one (CID 84606825) is 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one is Cc1ccc(N2CCNC(CN(C)C)C2=O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one?
The InChIKey is MGXAKSPAZKBEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-10-4-5-13(11(15)8-10)18-7-6-16-12(14(18)19)9-17(2)3/h4-5,8,12,16H,6-7,9H2,1-3H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one?
1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one has a molecular weight of 326.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one is sourced from PubChem (CID 84606825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).