7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C21H28F3N3O4 — CID 155826945

About 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155826945) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155826945
• Molecular Formula: C21H28F3N3O4
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.20
• IUPAC Name: 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CN2CCC3(CCN(C(=O)CN(C)C)C3)C2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3O2.C2HF3O2/c1-15-5-4-6-16(11-15)12-21-9-7-19(18(21)24)8-10-22(14-19)17(23)13-20(2)3;3-2(4,5)1(6)7/h4-6,11H,7-10,12-14H2,1-3H3;(H,6,7)
• InChIKey: ZPOAGVCJYLOTOM-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155826945) is 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCC3(CCN(C(=O)CN(C)C)C3)C2=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZPOAGVCJYLOTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.C2HF3O2/c1-15-5-4-6-16(11-15)12-21-9-7-19(18(21)24)8-10-22(14-19)17(23)13-20(2)3;3-2(4,5)1(6)7/h4-6,11H,7-10,12-14H2,1-3H3;(H,6,7).

What are the key properties of 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).