1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone

C23H25N5O3 — CID 146091308

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone (PubChem CID 146091308) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone
• PubChem CID: 146091308
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone
• SMILES: Cc1ccccc1Cc1nnn(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C23H25N5O3/c1-16-5-2-3-6-17(16)14-22-24-26-28(25-22)15-23(29)27-10-4-7-19(27)18-8-9-20-21(13-18)31-12-11-30-20/h2-3,5-6,8-9,13,19H,4,7,10-12,14-15H2,1H3
• InChIKey: WUGYBKGTVJMTPD-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone (CID 146091308) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone is Cc1ccccc1Cc1nnn(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)n1.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone?

The InChIKey is WUGYBKGTVJMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-16-5-2-3-6-17(16)14-22-24-26-28(25-22)15-23(29)27-10-4-7-19(27)18-8-9-20-21(13-18)31-12-11-30-20/h2-3,5-6,8-9,13,19H,4,7,10-12,14-15H2,1H3.

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone?

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone has a molecular weight of 419.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 146091308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).