1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid

C21H26N2O4 — CID 3402819

IUPAC1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C21H26N2O4/c1-14-12-22-9-8-17(14)20(23-10-4-5-15(13-23)21(24)25)18-7-6-16(26-2)11-19(18)27-3/h6-9,11-12,15,20H,4-5,10,13H2,1-3H3,(H,24,25)
InChIKeyXIKAQQMDEJJCOW-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.29
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid

1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3402819) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
PubChem CID3402819
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C21H26N2O4/c1-14-12-22-9-8-17(14)20(23-10-4-5-15(13-23)21(24)25)18-7-6-16(26-2)11-19(18)27-3/h6-9,11-12,15,20H,4-5,10,13H2,1-3H3,(H,24,25)
InChIKeyXIKAQQMDEJJCOW-UHFFFAOYSA-N
XLogP3.29
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664312
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3347577
1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030213
1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3521206
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3561730
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3922146
1-[(5-fluoro-2-methoxyphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3942168
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid (CID 3402819) is 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is XIKAQQMDEJJCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-12-22-9-8-17(14)20(23-10-4-5-15(13-23)21(24)25)18-7-6-16(26-2)11-19(18)27-3/h6-9,11-12,15,20H,4-5,10,13H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3402819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).