1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid

C21H24N2O4 — CID 102553984

IUPAC1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCCC2C(=O)O)cc(C)c1OCc1cccnc1
InChIInChI=1S/C21H24N2O4/c1-14-10-17(20(24)23-9-4-3-7-18(23)21(25)26)11-15(2)19(14)27-13-16-6-5-8-22-12-16/h5-6,8,10-12,18H,3-4,7,9,13H2,1-2H3,(H,25,26)
InChIKeyRIKQYAGSXYRLIG-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.36
Rot. Bonds5

About 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid

1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid (PubChem CID 102553984) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
PubChem CID102553984
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCCC2C(=O)O)cc(C)c1OCc1cccnc1
InChIInChI=1S/C21H24N2O4/c1-14-10-17(20(24)23-9-4-3-7-18(23)21(25)26)11-15(2)19(14)27-13-16-6-5-8-22-12-16/h5-6,8,10-12,18H,3-4,7,9,13H2,1-2H3,(H,25,26)
InChIKeyRIKQYAGSXYRLIG-UHFFFAOYSA-N
XLogP3.36
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid
CID 120521755
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124696407
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 71895409
1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxamide
CID 39717853
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112823978
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620670
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55699320
1-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119355401
2-[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 52588754

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid (CID 102553984) is 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid is Cc1cc(C(=O)N2CCCCC2C(=O)O)cc(C)c1OCc1cccnc1.
What is the InChIKey of 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid?
The InChIKey is RIKQYAGSXYRLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-10-17(20(24)23-9-4-3-7-18(23)21(25)26)11-15(2)19(14)27-13-16-6-5-8-22-12-16/h5-6,8,10-12,18H,3-4,7,9,13H2,1-2H3,(H,25,26).
What are the key properties of 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid?
1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 102553984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).