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

C21H23Cl2NO3 — CID 4598691

IUPAC1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H23Cl2NO3/c1-2-27-17-5-3-4-15(12-17)20(16-6-7-18(22)19(23)13-16)24-10-8-14(9-11-24)21(25)26/h3-7,12-14,20H,2,8-11H2,1H3,(H,25,26)
InChIKeyNJFOYBQCBRPHGY-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.28
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4598691) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4598691
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H23Cl2NO3/c1-2-27-17-5-3-4-15(12-17)20(16-6-7-18(22)19(23)13-16)24-10-8-14(9-11-24)21(25)26/h3-7,12-14,20H,2,8-11H2,1H3,(H,25,26)
InChIKeyNJFOYBQCBRPHGY-UHFFFAOYSA-N
XLogP5.28
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 ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5030410
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 4037248
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3912744
1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992760
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3878307
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4598691) is 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is CCOc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NJFOYBQCBRPHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-2-27-17-5-3-4-15(12-17)20(16-6-7-18(22)19(23)13-16)24-10-8-14(9-11-24)21(25)26/h3-7,12-14,20H,2,8-11H2,1H3,(H,25,26).
What are the key properties of 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 408.33 g/mol, XLogP of 5.28, 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)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4598691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).