3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one

C14H20BrN3O — CID 84606875

IUPAC3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one
SMILESCc1ccc(N2C(C)CNC(=O)C2CCN)cc1Br
InChIInChI=1S/C14H20BrN3O/c1-9-3-4-11(7-12(9)15)18-10(2)8-17-14(19)13(18)5-6-16/h3-4,7,10,13H,5-6,8,16H2,1-2H3,(H,17,19)
InChIKeyALLKRDGYFHCJGY-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.80
Rot. Bonds3

About 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one

3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one (PubChem CID 84606875) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one
PubChem CID84606875
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one
SMILESCc1ccc(N2C(C)CNC(=O)C2CCN)cc1Br
InChIInChI=1S/C14H20BrN3O/c1-9-3-4-11(7-12(9)15)18-10(2)8-17-14(19)13(18)5-6-16/h3-4,7,10,13H,5-6,8,16H2,1-2H3,(H,17,19)
InChIKeyALLKRDGYFHCJGY-UHFFFAOYSA-N
XLogP1.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-bromo-3-methylphenyl)-6-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604822
2-[1-(3-bromo-4-methylphenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610675
4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 84608009
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one
CID 84607013
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
[1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine
CID 84607346
1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
CID 84607852
1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022358
9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 55203287
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[1-(2-bromophenyl)-6-methyl-3-oxopiperazin-2-yl]acetic acid
CID 84607556
[2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine
CID 84609914

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one?
The IUPAC name of 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one (CID 84606875) is 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one?
The canonical SMILES for 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one is Cc1ccc(N2C(C)CNC(=O)C2CCN)cc1Br.
What is the InChIKey of 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one?
The InChIKey is ALLKRDGYFHCJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9-3-4-11(7-12(9)15)18-10(2)8-17-14(19)13(18)5-6-16/h3-4,7,10,13H,5-6,8,16H2,1-2H3,(H,17,19).
What are the key properties of 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one?
3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one has a molecular weight of 326.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one is sourced from PubChem (CID 84606875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).