1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid

C22H26BrNO3 — CID 3943198

IUPAC1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccc(C)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C22H26BrNO3/c1-3-27-20-12-11-17(23)14-18(20)21(16-9-7-15(2)8-10-16)24-13-5-4-6-19(24)22(25)26/h7-12,14,19,21H,3-6,13H2,1-2H3,(H,25,26)
InChIKeySTJCXKYKWZTGNW-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.18
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3943198) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3943198
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccc(C)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C22H26BrNO3/c1-3-27-20-12-11-17(23)14-18(20)21(16-9-7-15(2)8-10-16)24-13-5-4-6-19(24)22(25)26/h7-12,14,19,21H,3-6,13H2,1-2H3,(H,25,26)
InChIKeySTJCXKYKWZTGNW-UHFFFAOYSA-N
XLogP5.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3899161
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195
1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3921062
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700
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-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid (CID 3943198) is 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(Br)cc1C(c1ccc(C)cc1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is STJCXKYKWZTGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-3-27-20-12-11-17(23)14-18(20)21(16-9-7-15(2)8-10-16)24-13-5-4-6-19(24)22(25)26/h7-12,14,19,21H,3-6,13H2,1-2H3,(H,25,26).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 432.36 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3943198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).