3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one

C22H25NO2 — CID 175498541

IUPAC3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
SMILESCc1ccc(CC2OC(=O)c3cc(C4CCNCC4)ccc32)c(C)c1
InChIInChI=1S/C22H25NO2/c1-14-3-4-17(15(2)11-14)13-21-19-6-5-18(12-20(19)22(24)25-21)16-7-9-23-10-8-16/h3-6,11-12,16,21,23H,7-10,13H2,1-2H3
InChIKeyJQZIRHOPZXODFT-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.22
Rot. Bonds3

About 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one

3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one (PubChem CID 175498541) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
PubChem CID175498541
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
SMILESCc1ccc(CC2OC(=O)c3cc(C4CCNCC4)ccc32)c(C)c1
InChIInChI=1S/C22H25NO2/c1-14-3-4-17(15(2)11-14)13-21-19-6-5-18(12-20(19)22(24)25-21)16-7-9-23-10-8-16/h3-6,11-12,16,21,23H,7-10,13H2,1-2H3
InChIKeyJQZIRHOPZXODFT-UHFFFAOYSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
CID 52934924
Methyl 11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 9834541
5-[1-fluoro-2-[4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 49804185
5,5'-(Piperazine-1,4-diyldiethane-2,1-diyl)bis(4-methyl-2-benzofuran-1(3H)-one)
CID 56970630
5-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 56970632
4-(2-{4-[2-(1-Oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)benzonitrile
CID 56970861
Methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
CID 58993503
Methyl 4-(piperidin-4-yl)benzoate hydrochloride
CID 42614593
Cpd8l [PMID: 40040241]
CID 175498900
N-cyclohexyl-2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetamide
CID 664771
Benzoic acid 4-[(3R,4R)-3-(naphthalen-2-ylmethoxy)-piperidin-4-yl]-benzyl ester
CID 44278968
methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 72792767

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one (CID 175498541) is 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one is Cc1ccc(CC2OC(=O)c3cc(C4CCNCC4)ccc32)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The InChIKey is JQZIRHOPZXODFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-14-3-4-17(15(2)11-14)13-21-19-6-5-18(12-20(19)22(24)25-21)16-7-9-23-10-8-16/h3-6,11-12,16,21,23H,7-10,13H2,1-2H3.
What are the key properties of 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 175498541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).