methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate

C21H23NO4 — CID 69081739

IUPACmethyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCNCC2)O3)cc1
InChIInChI=1S/C21H23NO4/c1-24-20(23)15-4-2-14(3-5-15)17-6-7-19-18(12-17)13-25-21(26-19)16-8-10-22-11-9-16/h2-7,12,16,21-22H,8-11,13H2,1H3
InChIKeyWIAZRJCMIDCQLC-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.37
Rot. Bonds3

About methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate

methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate (PubChem CID 69081739) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate
PubChem CID69081739
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCNCC2)O3)cc1
InChIInChI=1S/C21H23NO4/c1-24-20(23)15-4-2-14(3-5-15)17-6-7-19-18(12-17)13-25-21(26-19)16-8-10-22-11-9-16/h2-7,12,16,21-22H,8-11,13H2,1H3
InChIKeyWIAZRJCMIDCQLC-UHFFFAOYSA-N
XLogP3.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
CID 90932699
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
CID 99934590
4-[2-(1-benzoylpiperidin-4-yl)-4H-1,3-benzodioxin-6-yl]-N-[2-(furan-2-yl)ethyl]benzamide
CID 69082324
3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine
CID 115062666
4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 44547026
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-piperidin-4-yloxybenzoate;hydrochloride
CID 53410621
methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841417
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
CID 139406872

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate?
The IUPAC name of methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate (CID 69081739) is methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate.
What is the SMILES notation for methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate?
The canonical SMILES for methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate is COC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCNCC2)O3)cc1.
What is the InChIKey of methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate?
The InChIKey is WIAZRJCMIDCQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-20(23)15-4-2-14(3-5-15)17-6-7-19-18(12-17)13-25-21(26-19)16-8-10-22-11-9-16/h2-7,12,16,21-22H,8-11,13H2,1H3.
What are the key properties of methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate?
methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate is sourced from PubChem (CID 69081739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).