N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide

C23H25BrN4O2 — CID 53029481

About N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide

N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide (PubChem CID 53029481) has the molecular formula C23H25BrN4O2 and a molecular weight of 469.38 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
• PubChem CID: 53029481
• Molecular Formula: C23H25BrN4O2
• Molecular Weight: 469.38 g/mol
• Exact Mass: 468.12
• IUPAC Name: N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
• SMILES: Cc1ccc(C2=NC3(CCN(CC(=O)Nc4cccc(Br)c4)CC3)NC2=O)cc1C
• InChI: InChI=1S/C23H25BrN4O2/c1-15-6-7-17(12-16(15)2)21-22(30)27-23(26-21)8-10-28(11-9-23)14-20(29)25-19-5-3-4-18(24)13-19/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,29)(H,27,30)
• InChIKey: DGEAOZMPOMSNOH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.38
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?

The IUPAC name of N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide (CID 53029481) is N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide.

What is the SMILES notation for N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?

The canonical SMILES for N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide is Cc1ccc(C2=NC3(CCN(CC(=O)Nc4cccc(Br)c4)CC3)NC2=O)cc1C.

What is the InChIKey of N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?

The InChIKey is DGEAOZMPOMSNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2/c1-15-6-7-17(12-16(15)2)21-22(30)27-23(26-21)8-10-28(11-9-23)14-20(29)25-19-5-3-4-18(24)13-19/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,29)(H,27,30).

What are the key properties of N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?

N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide has a molecular weight of 469.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide is sourced from PubChem (CID 53029481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).