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2-Oxo-1,3-Bis(Phenylmethyl)-4,5-Imidazolidinedicarboxylic Acid
CAS: 59564-78-2 | C19H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59564-78-2
Molecular Formula:
C19H18N2O5
Molecular Mass:
354.36 g/mol
Names and Synonyms:
2-Oxo-1,3-Bis(Phenylmethyl)-4,5-Imidazolidinedicarboxylic Acid
4,5-Imidazolidinedicarboxylic acid, 2-oxo-1,3-bis(phenylmethyl)-
2-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid
1,3-Dibenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid
1,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid
Identifiers:
SMILES:
O=C(O)C1C(C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChI:
InChI=1S/C19H18N2O5/c22-17(23)15-16(18(24)25)21(12-14-9-5-2-6-10-14)19(26)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,22,23)(H,24,25)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 | 354.36 g/mol | CAS Common Chemistry |
| 354.3620000000001 g/mol | RDKit | |
| 354.121571676 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)N(CC=2C=CC=CC2)C1C(=O)O)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O5/c22-17(23)15-16(18(24)25)21(12-14-9-5-2-6-10-14)19(26)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,22,23)(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=QSMUFXXTSUEZJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.14999999999999 Ų | RDKit |
| LogP | 2.0307999999999997 | RDKit |
| Molar Refractivity | 92.21360000000004 | RDKit |
