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Molecule
2-Butyl-3-[[2′-(Cyano)Biphenyl-4-Yl]Methyl]-1,3-Diazaspiro[4.4]Non-1-En-4-One
CAS: 138401-24-8 · C25H27N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138401-24-8
- Molecular Formula
- C25H27N3O
- Molecular Mass
- 385.51 g/mol
Identifiers
CAS Registry Number
138401-24-8
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChI Key
KWEQEHOPDHARIA-UHFFFAOYSA-N
InChI
InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3
Names and Synonyms
- 2-Butyl-3-[[2′-(Cyano)Biphenyl-4-Yl]Methyl]-1,3-Diazaspiro[4.4]Non-1-En-4-One Synonym
- [1,1′-Biphenyl]-2-carbonitrile, 4′-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]- Synonym
- 1,3-Diazaspiro[4.4]nonane, [1,1′-biphenyl]-2-carbonitrile deriv. Synonym
- 4′-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl][1,1′-biphenyl]-2-carbonitrile Synonym
- 2-Butyl-3-[[2′-(cyano)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one Synonym
- 2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.51 g/mol | CAS Common Chemistry |
| 385.5110000000001 g/mol | RDKit | |
| 385.511 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1C=2C=CC(=CC2)CN3C(=O)C4(N=C3CCCC)CCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWEQEHOPDHARIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-98 °C | CAS Common Chemistry |
| Name | 2-Butyl-3-[[2′-(cyano)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.46 Ų | RDKit |
| LogP | 5.4689800000000055 | RDKit |
| 5.469 | RDKit | |
| Molar Refractivity | 115.30200000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 385.215412484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 385.51 g/mol. Edit any field — others recompute live.
