(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one

C14H18Br2N2O2 — CID 124680092

IUPAC(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Oc1ccc(Br)cc1Br)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H18Br2N2O2/c1-10(14(19)18-7-5-17(2)6-8-18)20-13-4-3-11(15)9-12(13)16/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyJOAZZZHFMDEEBU-JTQLQIEISA-N
MW406.12 g/mol
LogP2.75
Rot. Bonds3

About (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one

(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 124680092) has the molecular formula C14H18Br2N2O2 and a molecular weight of 406.12 g/mol. Its IUPAC name is (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID124680092
Molecular FormulaC14H18Br2N2O2
Molecular Weight406.12 g/mol
Exact Mass403.97
IUPAC Name(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Oc1ccc(Br)cc1Br)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H18Br2N2O2/c1-10(14(19)18-7-5-17(2)6-8-18)20-13-4-3-11(15)9-12(13)16/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyJOAZZZHFMDEEBU-JTQLQIEISA-N
XLogP2.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 115402268
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
5-bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzoic acid
CID 43084682
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 28839488
2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 55147322
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)propan-1-one
CID 115918466
2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 102949129
2-(2-bromo-4-chlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570407
3-bromo-4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzaldehyde
CID 60643504
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one
CID 78841438
5-bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzaldehyde
CID 43083111
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 124680092) is (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one is C[C@H](Oc1ccc(Br)cc1Br)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is JOAZZZHFMDEEBU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18Br2N2O2/c1-10(14(19)18-7-5-17(2)6-8-18)20-13-4-3-11(15)9-12(13)16/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one?
(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 406.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 124680092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).