1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid

C21H23Cl2NO2 — CID 4303860

IUPAC1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C)c(C(c2cccc(Cl)c2Cl)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C21H23Cl2NO2/c1-13-8-9-14(2)17(11-13)20(16-6-3-7-18(22)19(16)23)24-10-4-5-15(12-24)21(25)26/h3,6-9,11,15,20H,4-5,10,12H2,1-2H3,(H,25,26)
InChIKeyMNBVQWJVHNXLLQ-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.50
Rot. Bonds4

About 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid

1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4303860) has the molecular formula C21H23Cl2NO2 and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4303860
Molecular FormulaC21H23Cl2NO2
Molecular Weight392.33 g/mol
Exact Mass391.11
IUPAC Name1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C)c(C(c2cccc(Cl)c2Cl)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C21H23Cl2NO2/c1-13-8-9-14(2)17(11-13)20(16-6-3-7-18(22)19(16)23)24-10-4-5-15(12-24)21(25)26/h3,6-9,11,15,20H,4-5,10,12H2,1-2H3,(H,25,26)
InChIKeyMNBVQWJVHNXLLQ-UHFFFAOYSA-N
XLogP5.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3978380
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3922146
1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 84748632

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid (CID 4303860) is 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid is Cc1ccc(C)c(C(c2cccc(Cl)c2Cl)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is MNBVQWJVHNXLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO2/c1-13-8-9-14(2)17(11-13)20(16-6-3-7-18(22)19(16)23)24-10-4-5-15(12-24)21(25)26/h3,6-9,11,15,20H,4-5,10,12H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 392.33 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4303860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).