(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride

C15H21BrClN3O3 — CID 119324380

IUPAC(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C15H20BrN3O3.ClH/c1-11(17)15(21)19-8-6-18(7-9-19)14(20)10-22-13-4-2-12(16)3-5-13;/h2-5,11H,6-10,17H2,1H3;1H/t11-;/m1./s1
InChIKeyLMLUVPXDOAZQNH-RFVHGSKJSA-N
MW406.71 g/mol
LogP1.27
Rot. Bonds4

About (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride

(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 119324380) has the molecular formula C15H21BrClN3O3 and a molecular weight of 406.71 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID119324380
Molecular FormulaC15H21BrClN3O3
Molecular Weight406.71 g/mol
Exact Mass405.05
IUPAC Name(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C15H20BrN3O3.ClH/c1-11(17)15(21)19-8-6-18(7-9-19)14(20)10-22-13-4-2-12(16)3-5-13;/h2-5,11H,6-10,17H2,1H3;1H/t11-;/m1./s1
InChIKeyLMLUVPXDOAZQNH-RFVHGSKJSA-N
XLogP1.27
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone
CID 7320038
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119519137
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419490
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride (CID 119324380) is (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride is C[C@@H](N)C(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1.Cl.
What is the InChIKey of (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is LMLUVPXDOAZQNH-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H20BrN3O3.ClH/c1-11(17)15(21)19-8-6-18(7-9-19)14(20)10-22-13-4-2-12(16)3-5-13;/h2-5,11H,6-10,17H2,1H3;1H/t11-;/m1./s1.
What are the key properties of (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride?
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 406.71 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119324380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).