3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one

C14H20BrN3O — CID 84606919

IUPAC3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
SMILESCc1cc(Br)ccc1N1CCN(C)C(=O)C1CCN
InChIInChI=1S/C14H20BrN3O/c1-10-9-11(15)3-4-12(10)18-8-7-17(2)14(19)13(18)5-6-16/h3-4,9,13H,5-8,16H2,1-2H3
InChIKeyXGSGFDIMZVYUKE-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.75
Rot. Bonds3

About 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one

3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one (PubChem CID 84606919) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
PubChem CID84606919
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
SMILESCc1cc(Br)ccc1N1CCN(C)C(=O)C1CCN
InChIInChI=1S/C14H20BrN3O/c1-10-9-11(15)3-4-12(10)18-8-7-17(2)14(19)13(18)5-6-16/h3-4,9,13H,5-8,16H2,1-2H3
InChIKeyXGSGFDIMZVYUKE-UHFFFAOYSA-N
XLogP1.75
TPSA49.57 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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one
CID 84607947
4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 117005223
3-(aminomethyl)-4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-one
CID 84607012
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanamine
CID 117025726
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one
CID 84606981
(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 897352
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one
CID 84607798
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one
CID 65431660
2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
CID 82233839

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one?
The IUPAC name of 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one (CID 84606919) is 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one?
The canonical SMILES for 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one is Cc1cc(Br)ccc1N1CCN(C)C(=O)C1CCN.
What is the InChIKey of 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one?
The InChIKey is XGSGFDIMZVYUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-10-9-11(15)3-4-12(10)18-8-7-17(2)14(19)13(18)5-6-16/h3-4,9,13H,5-8,16H2,1-2H3.
What are the key properties of 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one?
3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one has a molecular weight of 326.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one is sourced from PubChem (CID 84606919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).