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1-[2-[[4-[[4-(Aminocarbonyl)-1-Piperidinyl]Methyl]Benzoyl]Methylamino]Ethyl]-4-Piperidinyl N-[1,1′-Biphenyl]-2-Ylcarbamate
CAS: 864750-70-9 | C35H43N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
864750-70-9
Molecular Formula:
C35H43N5O4
Molecular Mass:
597.76 g/mol
Names and Synonyms:
1-[2-[[4-[[4-(Aminocarbonyl)-1-Piperidinyl]Methyl]Benzoyl]Methylamino]Ethyl]-4-Piperidinyl N-[1,1′-Biphenyl]-2-Ylcarbamate
Carbamic acid, N-[1,1′-biphenyl]-2-yl-, 1-[2-[[4-[[4-(aminocarbonyl)-1-piperidinyl]methyl]benzoyl]methylamino]ethyl]-4-piperidinyl ester
Carbamic acid, [1,1′-biphenyl]-2-yl-, 1-[2-[[4-[[4-(aminocarbonyl)-1-piperidinyl]methyl]benzoyl]methylamino]ethyl]-4-piperidinyl ester
1-[2-[[4-[[4-(Aminocarbonyl)-1-piperidinyl]methyl]benzoyl]methylamino]ethyl]-4-piperidinyl N-[1,1′-biphenyl]-2-ylcarbamate
Revefenacin
TD 4208
1-(2-(4-((4-Carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1′-biphenyl]-2-ylcarbamate
Identifiers:
SMILES:
CN(CCN1CCC(OC(O)=Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(=N)O)CC2)cc1
InChI:
InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 597.76 g/mol | CAS Common Chemistry |
| 597.7600000000003 g/mol | RDKit | |
| 597.3315048559999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCN(CCN(C(=O)C2=CC=C(C=C2)CN3CCC(C(=O)N)CC3)C)CC1)NC=4C=CC=CC4C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43) | CAS Common Chemistry |
| InChI Key | InChIKey=FYDWDCIFZSGNBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-[[4-[[4-(Aminocarbonyl)-1-piperidinyl]methyl]benzoyl]methylamino]ethyl]-4-piperidinyl N-[1,1′-biphenyl]-2-ylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 112.69000000000001 Ų | RDKit |
| LogP | 5.899570000000005 | RDKit |
| Molar Refractivity | 173.90779999999953 | RDKit |
