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Molecule
Urb597
CAS: 546141-08-6 · C20H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 546141-08-6
- Molecular Formula
- C20H22N2O3
- Molecular Mass
- 338.41 g/mol
Identifiers
CAS Registry Number
546141-08-6
SMILES
N=C(O)c1cccc(-c2cccc(OC(O)=NC3CCCCC3)c2)c1
InChI Key
ROFVXGGUISEHAM-UHFFFAOYSA-N
InChI
InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
Names and Synonyms
- Urb597 Common Name
- Carbamic acid, N-cyclohexyl-, 3′-(aminocarbonyl)[1,1′-biphenyl]-3-yl ester Synonym
- Carbamic acid, cyclohexyl-, 3′-(aminocarbonyl)[1,1′-biphenyl]-3-yl ester Synonym
- 3′-(Aminocarbonyl)[1,1′-biphenyl]-3-yl N-cyclohexylcarbamate Synonym
- URB 597 Synonym
- KDS 4103 Synonym
- Org 231295 Synonym
- [3-(3-Carbamoylphenyl)phenyl] N-cyclohexylcarbamate Synonym
- 3′-Carbamoyl-[1,1′-biphenyl]-3-yl cyclohexylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.41 g/mol | CAS Common Chemistry |
| 338.40700000000015 g/mol | RDKit | |
| 338.407 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/URB597 | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=C(C1)C=2C=CC=C(C2)C(=O)N)NC3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=ROFVXGGUISEHAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′-(Aminocarbonyl)[1,1′-biphenyl]-3-yl N-cyclohexylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.9 Ų | RDKit |
| LogP | 4.862470000000004 | RDKit |
| 4.8625 | RDKit | |
| Molar Refractivity | 98.90030000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 338.163042564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 338.41 g/mol. Edit any field — others recompute live.
