1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C22H26BrNO5 — CID 3686880

IUPAC1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cc(Br)ccc2OC)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C22H26BrNO5/c1-27-15-8-10-20(29-3)17(13-15)21(16-12-14(23)7-9-19(16)28-2)24-11-5-4-6-18(24)22(25)26/h7-10,12-13,18,21H,4-6,11H2,1-3H3,(H,25,26)
InChIKeyUIBSGVGHHPUJKI-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.50
Rot. Bonds7

About 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3686880) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3686880
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cc(Br)ccc2OC)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C22H26BrNO5/c1-27-15-8-10-20(29-3)17(13-15)21(16-12-14(23)7-9-19(16)28-2)24-11-5-4-6-18(24)22(25)26/h7-10,12-13,18,21H,4-6,11H2,1-3H3,(H,25,26)
InChIKeyUIBSGVGHHPUJKI-UHFFFAOYSA-N
XLogP4.50
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4272762
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3686880) is 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(OC)c(C(c2cc(Br)ccc2OC)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is UIBSGVGHHPUJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-27-15-8-10-20(29-3)17(13-15)21(16-12-14(23)7-9-19(16)28-2)24-11-5-4-6-18(24)22(25)26/h7-10,12-13,18,21H,4-6,11H2,1-3H3,(H,25,26).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 464.36 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3686880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).