1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine

C23H27NO — CID 22274458

IUPAC1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine
SMILESCc1ccc(-c2ccc3oc(CCN4CCCC4C)cc3c2)cc1C
InChIInChI=1S/C23H27NO/c1-16-6-7-19(13-17(16)2)20-8-9-23-21(14-20)15-22(25-23)10-12-24-11-4-5-18(24)3/h6-9,13-15,18H,4-5,10-12H2,1-3H3
InChIKeyAFWVNISWIRNOQW-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.74
Rot. Bonds4

About 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine

1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine (PubChem CID 22274458) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine
PubChem CID22274458
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine
SMILESCc1ccc(-c2ccc3oc(CCN4CCCC4C)cc3c2)cc1C
InChIInChI=1S/C23H27NO/c1-16-6-7-19(13-17(16)2)20-8-9-23-21(14-20)15-22(25-23)10-12-24-11-4-5-18(24)3/h6-9,13-15,18H,4-5,10-12H2,1-3H3
InChIKeyAFWVNISWIRNOQW-UHFFFAOYSA-N
XLogP5.74
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine?
The IUPAC name of 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine (CID 22274458) is 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine.
What is the SMILES notation for 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine?
The canonical SMILES for 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine is Cc1ccc(-c2ccc3oc(CCN4CCCC4C)cc3c2)cc1C.
What is the InChIKey of 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine?
The InChIKey is AFWVNISWIRNOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-16-6-7-19(13-17(16)2)20-8-9-23-21(14-20)15-22(25-23)10-12-24-11-4-5-18(24)3/h6-9,13-15,18H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine?
1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine has a molecular weight of 333.48 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine is sourced from PubChem (CID 22274458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).