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N,N′-Trans-1,4-Cyclohexanediylbis[2-(4-Chlorophenoxy)Acetamide]
CAS: 1597403-47-8 | C22H24Cl2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1597403-47-8
Molecular Formula:
C22H24Cl2N2O4
Molecular Mass:
451.35 g/mol
Names and Synonyms:
N,N′-Trans-1,4-Cyclohexanediylbis[2-(4-Chlorophenoxy)Acetamide]
Acetamide, N,N′-trans-1,4-cyclohexanediylbis[2-(4-chlorophenoxy)-
N,N′-trans-1,4-Cyclohexanediylbis[2-(4-chlorophenoxy)acetamide]
SMDC 750213
ISRIB
Identifiers:
SMILES:
OC(COc1ccc(Cl)cc1)=N[C@H]1CC[C@H](N=C(O)COc2ccc(Cl)cc2)CC1
InChI:
InChI=1/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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 | 451.35 g/mol | CAS Common Chemistry |
| 451.35000000000025 g/mol | RDKit | |
| 450.11131260799993 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CCC(NC(=O)COC2=CC=C(Cl)C=C2)CC1)COC3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18- | CAS Common Chemistry |
| InChI Key | InChIKey=HJGMCDHQPXTGAV-IYARVYRRNA-N | CAS Common Chemistry |
| Name | N,N′-trans-1,4-Cyclohexanediylbis[2-(4-chlorophenoxy)acetamide] | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.64 Ų | RDKit |
| LogP | 5.675400000000004 | RDKit |
| Molar Refractivity | 120.06560000000003 | RDKit |
