1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one

C21H25NO4 — CID 163562713

About 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one

1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one (PubChem CID 163562713) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one.

Molecular Properties

• Compound Name: 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
• PubChem CID: 163562713
• Molecular Formula: C21H25NO4
• Molecular Weight: 355.43 g/mol
• Exact Mass: 355.18
• IUPAC Name: 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
• SMILES: CC(=O)C1=C(C)CC(C(=O)C(C)N(C)Cc2ccc3c(c2)OCO3)=C1C
• InChI: InChI=1S/C21H25NO4/c1-12-8-17(13(2)20(12)15(4)23)21(24)14(3)22(5)10-16-6-7-18-19(9-16)26-11-25-18/h6-7,9,14H,8,10-11H2,1-5H3
• InChIKey: FSPVMYVUMHQVQK-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one?

The IUPAC name of 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one (CID 163562713) is 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one.

What is the SMILES notation for 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one?

The canonical SMILES for 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one is CC(=O)C1=C(C)CC(C(=O)C(C)N(C)Cc2ccc3c(c2)OCO3)=C1C.

What is the InChIKey of 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one?

The InChIKey is FSPVMYVUMHQVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-12-8-17(13(2)20(12)15(4)23)21(24)14(3)22(5)10-16-6-7-18-19(9-16)26-11-25-18/h6-7,9,14H,8,10-11H2,1-5H3.

What are the key properties of 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one?

1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one has a molecular weight of 355.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one is sourced from PubChem (CID 163562713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).