2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid

C17H23BrN2O4 — CID 128998127

IUPAC2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCC(Oc1ccccc1Br)C(=O)N1CCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C17H23BrN2O4/c1-12(24-15-6-4-3-5-14(15)18)17(23)20-9-7-13(8-10-20)19(2)11-16(21)22/h3-6,12-13H,7-11H2,1-2H3,(H,21,22)
InChIKeyTUUWHPSMBAIHTM-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.22
Rot. Bonds6

About 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid

2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid (PubChem CID 128998127) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
PubChem CID128998127
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCC(Oc1ccccc1Br)C(=O)N1CCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C17H23BrN2O4/c1-12(24-15-6-4-3-5-14(15)18)17(23)20-9-7-13(8-10-20)19(2)11-16(21)22/h3-6,12-13H,7-11H2,1-2H3,(H,21,22)
InChIKeyTUUWHPSMBAIHTM-UHFFFAOYSA-N
XLogP2.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-bromophenoxy)-1-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]propan-1-one
CID 97328285
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
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 129003108
2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399199
2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399213
2-[methyl-[(4R)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399215
2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399156
(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696026
2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399166
2-[[(4S)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399167
2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129476372

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid (CID 128998127) is 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid is CC(Oc1ccccc1Br)C(=O)N1CCC(N(C)CC(=O)O)CC1.
What is the InChIKey of 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid?
The InChIKey is TUUWHPSMBAIHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-12(24-15-6-4-3-5-14(15)18)17(23)20-9-7-13(8-10-20)19(2)11-16(21)22/h3-6,12-13H,7-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid?
2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid has a molecular weight of 399.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 128998127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).