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

C21H23NO2 — CID 175498900

IUPAC3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
SMILESCc1ccccc1CC1OC(=O)c2cc(C3CCNCC3)ccc21
InChIInChI=1S/C21H23NO2/c1-14-4-2-3-5-16(14)13-20-18-7-6-17(12-19(18)21(23)24-20)15-8-10-22-11-9-15/h2-7,12,15,20,22H,8-11,13H2,1H3
InChIKeyGRNPHPDIGUCBTP-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.92
Rot. Bonds3

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

3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one (PubChem CID 175498900) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
PubChem CID175498900
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
SMILESCc1ccccc1CC1OC(=O)c2cc(C3CCNCC3)ccc21
InChIInChI=1S/C21H23NO2/c1-14-4-2-3-5-16(14)13-20-18-7-6-17(12-19(18)21(23)24-20)15-8-10-22-11-9-15/h2-7,12,15,20,22H,8-11,13H2,1H3
InChIKeyGRNPHPDIGUCBTP-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one (CID 175498900) is 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one is Cc1ccccc1CC1OC(=O)c2cc(C3CCNCC3)ccc21.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The InChIKey is GRNPHPDIGUCBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-4-2-3-5-16(14)13-20-18-7-6-17(12-19(18)21(23)24-20)15-8-10-22-11-9-15/h2-7,12,15,20,22H,8-11,13H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 175498900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).