1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid

C21H23Cl2NO3 — CID 5042523

IUPAC1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(Cl)c(Cl)c1)N1CCCCC1C(=O)O
InChIInChI=1S/C21H23Cl2NO3/c1-2-27-19-9-4-3-7-15(19)20(14-10-11-16(22)17(23)13-14)24-12-6-5-8-18(24)21(25)26/h3-4,7,9-11,13,18,20H,2,5-6,8,12H2,1H3,(H,25,26)
InChIKeyUBLCOHLFJXRJNJ-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.42
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5042523) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5042523
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(Cl)c(Cl)c1)N1CCCCC1C(=O)O
InChIInChI=1S/C21H23Cl2NO3/c1-2-27-19-9-4-3-7-15(19)20(14-10-11-16(22)17(23)13-14)24-12-6-5-8-18(24)21(25)26/h3-4,7,9-11,13,18,20H,2,5-6,8,12H2,1H3,(H,25,26)
InChIKeyUBLCOHLFJXRJNJ-UHFFFAOYSA-N
XLogP5.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.42
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-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949622
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196306
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5042523) is 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccccc1C(c1ccc(Cl)c(Cl)c1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is UBLCOHLFJXRJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-2-27-19-9-4-3-7-15(19)20(14-10-11-16(22)17(23)13-14)24-12-6-5-8-18(24)21(25)26/h3-4,7,9-11,13,18,20H,2,5-6,8,12H2,1H3,(H,25,26).
What are the key properties of 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 408.33 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5042523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).