(2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one

C14H19BrN2O2 — CID 124571324

IUPAC(2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccccc1Br)C(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C14H19BrN2O2/c1-10-9-16-7-8-17(10)14(18)11(2)19-13-6-4-3-5-12(13)15/h3-6,10-11,16H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyDHHDZDDTYYSIIA-QWRGUYRKSA-N
MW327.22 g/mol
LogP2.04
Rot. Bonds3

About (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one

(2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 124571324) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID124571324
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name(2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccccc1Br)C(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C14H19BrN2O2/c1-10-9-16-7-8-17(10)14(18)11(2)19-13-6-4-3-5-12(13)15/h3-6,10-11,16H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyDHHDZDDTYYSIIA-QWRGUYRKSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one (CID 124571324) is (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one is C[C@H](Oc1ccccc1Br)C(=O)N1CCNC[C@@H]1C.
What is the InChIKey of (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is DHHDZDDTYYSIIA-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-9-16-7-8-17(10)14(18)11(2)19-13-6-4-3-5-12(13)15/h3-6,10-11,16H,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 327.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromophenoxy)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124571324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).