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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
Names and Synonyms:
4-[(3-Butoxy-4-Methoxyphenyl)Methyl]-2-Imidazolidinone
2-Imidazolidinone, 4-[(3-butoxy-4-methoxyphenyl)methyl]-
2-Imidazolidinone, 4-(3-butoxy-4-methoxybenzyl)-
4-[(3-Butoxy-4-methoxyphenyl)methyl]-2-imidazolidinone
4-(3-Butoxy-4-methoxy benzyl)-2-imidazolidinone
Ro 20-1724
Ro 20-174
4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidone
Roche 20-1724
DL-4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone
R 020-1724
Identifiers:
SMILES:
CCCCOc1cc(CC2CN=C(O)N2)ccc1OC
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.35200000000003 g/mol | RDKit | |
| 278.163042564 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 |
| Molar Refractivity | 78.95550000000004 | RDKit |
