1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone

C25H24N2O3 — CID 58347157

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone (PubChem CID 58347157) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone
• PubChem CID: 58347157
• Molecular Formula: C25H24N2O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.18
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone
• SMILES: CN(C)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
• InChI: InChI=1S/C25H24N2O3/c1-27(2)20-9-6-17(7-10-20)21-5-3-4-19(26-21)15-24(28)25(12-13-25)18-8-11-22-23(14-18)30-16-29-22/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: IAMFWJZMLYZJIF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone (CID 58347157) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone is CN(C)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone?

The InChIKey is IAMFWJZMLYZJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-27(2)20-9-6-17(7-10-20)21-5-3-4-19(26-21)15-24(28)25(12-13-25)18-8-11-22-23(14-18)30-16-29-22/h3-11,14H,12-13,15-16H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone has a molecular weight of 400.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58347157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).