1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid

C22H26N2O2 — CID 118331402

IUPAC1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid
SMILESCc1cc(-c2cccc(N3CCCCC3)c2)cc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C22H26N2O2/c1-16-10-18(13-21(11-16)24-14-19(15-24)22(25)26)17-6-5-7-20(12-17)23-8-3-2-4-9-23/h5-7,10-13,19H,2-4,8-9,14-15H2,1H3,(H,25,26)
InChIKeyDECDTRIXVKBWNY-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.17
Rot. Bonds4

About 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid

1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid (PubChem CID 118331402) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid
PubChem CID118331402
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid
SMILESCc1cc(-c2cccc(N3CCCCC3)c2)cc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C22H26N2O2/c1-16-10-18(13-21(11-16)24-14-19(15-24)22(25)26)17-6-5-7-20(12-17)23-8-3-2-4-9-23/h5-7,10-13,19H,2-4,8-9,14-15H2,1H3,(H,25,26)
InChIKeyDECDTRIXVKBWNY-UHFFFAOYSA-N
XLogP4.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid (CID 118331402) is 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid is Cc1cc(-c2cccc(N3CCCCC3)c2)cc(N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is DECDTRIXVKBWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-10-18(13-21(11-16)24-14-19(15-24)22(25)26)17-6-5-7-20(12-17)23-8-3-2-4-9-23/h5-7,10-13,19H,2-4,8-9,14-15H2,1H3,(H,25,26).
What are the key properties of 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid?
1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).