1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid

C21H25BrN2O3 — CID 3899161

IUPAC1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccc(C)cn1)N1CCCCC1C(=O)O
InChIInChI=1S/C21H25BrN2O3/c1-3-27-19-10-8-15(22)12-16(19)20(17-9-7-14(2)13-23-17)24-11-5-4-6-18(24)21(25)26/h7-10,12-13,18,20H,3-6,11H2,1-2H3,(H,25,26)
InChIKeyZNMPXFAPFBYADU-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.58
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3899161) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
PubChem CID3899161
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccc(C)cn1)N1CCCCC1C(=O)O
InChIInChI=1S/C21H25BrN2O3/c1-3-27-19-10-8-15(22)12-16(19)20(17-9-7-14(2)13-23-17)24-11-5-4-6-18(24)21(25)26/h7-10,12-13,18,20H,3-6,11H2,1-2H3,(H,25,26)
InChIKeyZNMPXFAPFBYADU-UHFFFAOYSA-N
XLogP4.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3943198
1-[(2-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4527741
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3966294
1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3921062
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
1-[1-(5-methyl-2-pyridinyl)propyl]piperidine-2-carboxylic acid
CID 5233551
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700
1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 4527178
1-[(5-methyl-2-pyridinyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5227467
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid (CID 3899161) is 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(Br)cc1C(c1ccc(C)cn1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is ZNMPXFAPFBYADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-3-27-19-10-8-15(22)12-16(19)20(17-9-7-14(2)13-23-17)24-11-5-4-6-18(24)21(25)26/h7-10,12-13,18,20H,3-6,11H2,1-2H3,(H,25,26).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 433.35 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3899161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).