3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H34Cl2N4O — CID 23383556

About 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 23383556) has the molecular formula C26H34Cl2N4O and a molecular weight of 489.49 g/mol. Its IUPAC name is 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 23383556
• Molecular Formula: C26H34Cl2N4O
• Molecular Weight: 489.49 g/mol
• Exact Mass: 488.21
• IUPAC Name: 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CCCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
• InChI: InChI=1S/C26H34Cl2N4O/c1-2-3-14-29-15-18-31-20-32(21-8-5-4-6-9-21)26(25(31)33)12-16-30(17-13-26)19-22-23(27)10-7-11-24(22)28/h4-11,29H,2-3,12-20H2,1H3
• InChIKey: ZBVIRJRRQRKZEM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 23383556) is 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O.

What is the InChIKey of 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is ZBVIRJRRQRKZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O/c1-2-3-14-29-15-18-31-20-32(21-8-5-4-6-9-21)26(25(31)33)12-16-30(17-13-26)19-22-23(27)10-7-11-24(22)28/h4-11,29H,2-3,12-20H2,1H3.

What are the key properties of 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 489.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 23383556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).