1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one

C14H20BrN3O — CID 84606820

IUPAC1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one
SMILESCNCCN1CCN(c2cccc(Br)c2)C(=O)C1C
InChIInChI=1S/C14H20BrN3O/c1-11-14(19)18(9-8-17(11)7-6-16-2)13-5-3-4-12(15)10-13/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyAMSDXZCEYWJBOH-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.71
Rot. Bonds4

About 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one

1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one (PubChem CID 84606820) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one
PubChem CID84606820
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one
SMILESCNCCN1CCN(c2cccc(Br)c2)C(=O)C1C
InChIInChI=1S/C14H20BrN3O/c1-11-14(19)18(9-8-17(11)7-6-16-2)13-5-3-4-12(15)10-13/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyAMSDXZCEYWJBOH-UHFFFAOYSA-N
XLogP1.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one?
The IUPAC name of 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one (CID 84606820) is 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one is CNCCN1CCN(c2cccc(Br)c2)C(=O)C1C.
What is the InChIKey of 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one?
The InChIKey is AMSDXZCEYWJBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-11-14(19)18(9-8-17(11)7-6-16-2)13-5-3-4-12(15)10-13/h3-5,10-11,16H,6-9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one?
1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one has a molecular weight of 326.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one is sourced from PubChem (CID 84606820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).