(2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one

C17H25BrN2O3 — CID 97328285

IUPAC(2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one
SMILESC[C@@H](Oc1ccccc1Br)C(=O)N1CCC(N(C)CCO)CC1
InChIInChI=1S/C17H25BrN2O3/c1-13(23-16-6-4-3-5-15(16)18)17(22)20-9-7-14(8-10-20)19(2)11-12-21/h3-6,13-14,21H,7-12H2,1-2H3/t13-/m1/s1
InChIKeyPYOCIHHXDXBLOU-CYBMUJFWSA-N
MW385.30 g/mol
LogP2.13
Rot. Bonds6

About (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one

(2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one (PubChem CID 97328285) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one
PubChem CID97328285
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name(2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one
SMILESC[C@@H](Oc1ccccc1Br)C(=O)N1CCC(N(C)CCO)CC1
InChIInChI=1S/C17H25BrN2O3/c1-13(23-16-6-4-3-5-15(16)18)17(22)20-9-7-14(8-10-20)19(2)11-12-21/h3-6,13-14,21H,7-12H2,1-2H3/t13-/m1/s1
InChIKeyPYOCIHHXDXBLOU-CYBMUJFWSA-N
XLogP2.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 128998127
2-(2-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 111118289
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
N-(2-aminoethyl)-1-[2-(2-bromophenoxy)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119481152
(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696026
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124685117
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
2-[2-(2-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107713064
2-(2-bromophenoxy)-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)propanamide
CID 110280483
1-[2-(2-ethylphenoxy)propanoyl]piperidine-4-carboxamide
CID 43886059
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one (CID 97328285) is (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one is C[C@@H](Oc1ccccc1Br)C(=O)N1CCC(N(C)CCO)CC1.
What is the InChIKey of (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one?
The InChIKey is PYOCIHHXDXBLOU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-13(23-16-6-4-3-5-15(16)18)17(22)20-9-7-14(8-10-20)19(2)11-12-21/h3-6,13-14,21H,7-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one?
(2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one has a molecular weight of 385.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97328285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).