2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile

C27H31N3O2 — CID 59138247

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile (PubChem CID 59138247) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile
• PubChem CID: 59138247
• Molecular Formula: C27H31N3O2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.24
• IUPAC Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile
• SMILES: CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cccc(OCC#N)c2)cc1
• InChI: InChI=1S/C27H31N3O2/c1-2-3-10-25-29-27(15-5-4-6-16-27)26(31)30(25)20-21-11-13-22(14-12-21)23-8-7-9-24(19-23)32-18-17-28/h7-9,11-14,19H,2-6,10,15-16,18,20H2,1H3
• InChIKey: MSRJPTCMERGCCU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 65.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile?

The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile (CID 59138247) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cccc(OCC#N)c2)cc1.

What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile?

The InChIKey is MSRJPTCMERGCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-2-3-10-25-29-27(15-5-4-6-16-27)26(31)30(25)20-21-11-13-22(14-12-21)23-8-7-9-24(19-23)32-18-17-28/h7-9,11-14,19H,2-6,10,15-16,18,20H2,1H3.

What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile?

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile has a molecular weight of 429.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile is sourced from PubChem (CID 59138247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).