2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid

C17H25BrN2O3 — CID 122043148

IUPAC2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2ccc(OC)cc2Br)CC1
InChIInChI=1S/C17H25BrN2O3/c1-3-20(12-17(21)22)14-6-8-19(9-7-14)11-13-4-5-15(23-2)10-16(13)18/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,21,22)
InChIKeyUTDAYCLAORADHR-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.83
Rot. Bonds7

About 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid

2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122043148) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122043148
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2ccc(OC)cc2Br)CC1
InChIInChI=1S/C17H25BrN2O3/c1-3-20(12-17(21)22)14-6-8-19(9-7-14)11-13-4-5-15(23-2)10-16(13)18/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,21,22)
InChIKeyUTDAYCLAORADHR-UHFFFAOYSA-N
XLogP2.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043403
2-[ethyl-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043091
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[ethyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043217
2-[ethyl-[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043070
2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride
CID 129004445
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511171
2-[ethyl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid;hydrochloride
CID 129008374
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
2-[ethyl-[1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122043129
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
2-[ethyl-[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043103

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid (CID 122043148) is 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(Cc2ccc(OC)cc2Br)CC1.
What is the InChIKey of 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is UTDAYCLAORADHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-3-20(12-17(21)22)14-6-8-19(9-7-14)11-13-4-5-15(23-2)10-16(13)18/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 385.30 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122043148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).