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Molecule
4-[(3-Butoxy-4-Methoxyphenyl)Methyl]-2-Imidazolidinone
CAS: 29925-17-5 · C15H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29925-17-5
- Molecular Formula
- C15H22N2O3
- Molecular Mass
- 278.35 g/mol
Identifiers
CAS Registry Number
29925-17-5
SMILES
CCCCOc1cc(CC2CN=C(O)N2)ccc1OC
InChI Key
PDMUULPVBYQBBK-UHFFFAOYSA-N
InChI
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
Names and Synonyms
- 4-[(3-Butoxy-4-Methoxyphenyl)Methyl]-2-Imidazolidinone Synonym
- 2-Imidazolidinone, 4-[(3-butoxy-4-methoxyphenyl)methyl]- Synonym
- 2-Imidazolidinone, 4-(3-butoxy-4-methoxybenzyl)- Synonym
- 4-[(3-Butoxy-4-methoxyphenyl)methyl]-2-imidazolidinone Synonym
- 4-(3-Butoxy-4-methoxy benzyl)-2-imidazolidinone Synonym
- Ro 20-1724 Synonym
- Ro 20-174 Synonym
- 4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidone Synonym
- Roche 20-1724 Synonym
- DL-4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone Synonym
- R 020-1724 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.35200000000003 g/mol | RDKit | |
| 278.352 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC(N1)CC2=CC=C(OC)C(OCCCC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=PDMUULPVBYQBBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(3-Butoxy-4-methoxyphenyl)methyl]-2-imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| LogP | 2.3024000000000004 | RDKit |
| 2.3024 | RDKit | |
| Molar Refractivity | 78.95550000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 278.163042564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 278.35 g/mol. Edit any field — others recompute live.
