1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid

C22H26ClNO3 — CID 3922146

IUPAC1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccc(C)cc1C)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H26ClNO3/c1-14-6-8-18(15(2)11-14)21(19-12-17(23)7-9-20(19)27-3)24-10-4-5-16(13-24)22(25)26/h6-9,11-12,16,21H,4-5,10,13H2,1-3H3,(H,25,26)
InChIKeyYBVZZPHNHBCHPP-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.85
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3922146) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3922146
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccc(C)cc1C)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H26ClNO3/c1-14-6-8-18(15(2)11-14)21(19-12-17(23)7-9-20(19)27-3)24-10-4-5-16(13-24)22(25)26/h6-9,11-12,16,21H,4-5,10,13H2,1-3H3,(H,25,26)
InChIKeyYBVZZPHNHBCHPP-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
1-[(5-chloro-2-methoxyphenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3936362
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3564402
1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 4303860

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid (CID 3922146) is 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(Cl)cc1C(c1ccc(C)cc1C)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YBVZZPHNHBCHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-14-6-8-18(15(2)11-14)21(19-12-17(23)7-9-20(19)27-3)24-10-4-5-16(13-24)22(25)26/h6-9,11-12,16,21H,4-5,10,13H2,1-3H3,(H,25,26).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 387.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3922146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).