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Molecule
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
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Basic Information
- CAS Registry Number
- 864750-70-9
- Molecular Formula
- C35H43N5O4
- Molecular Mass
- 597.76 g/mol
Identifiers
CAS Registry Number
864750-70-9
SMILES
CN(CCN1CCC(OC(O)=Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(=N)O)CC2)cc1
InChI Key
FYDWDCIFZSGNBU-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-[2-[[4-[[4-(Aminocarbonyl)-1-Piperidinyl]Methyl]Benzoyl]Methylamino]Ethyl]-4-Piperidinyl N-[1,1′-Biphenyl]-2-Ylcarbamate Systematic Name
- Carbamic acid, N-[1,1′-biphenyl]-2-yl-, 1-[2-[[4-[[4-(aminocarbonyl)-1-piperidinyl]methyl]benzoyl]methylamino]ethyl]-4-piperidinyl ester Synonym
- Carbamic acid, [1,1′-biphenyl]-2-yl-, 1-[2-[[4-[[4-(aminocarbonyl)-1-piperidinyl]methyl]benzoyl]methylamino]ethyl]-4-piperidinyl ester Synonym
- 1-[2-[[4-[[4-(Aminocarbonyl)-1-piperidinyl]methyl]benzoyl]methylamino]ethyl]-4-piperidinyl N-[1,1′-biphenyl]-2-ylcarbamate Synonym
- Revefenacin Synonym
- TD 4208 Synonym
- 1-(2-(4-((4-Carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1′-biphenyl]-2-ylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 597.76 g/mol | CAS Common Chemistry |
| 597.7600000000003 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 |
| 112.69 Ų | RDKit | |
| LogP | 5.899570000000005 | RDKit |
| 5.8996 | RDKit | |
| 5.61 | chempirical lib | |
| Molar Refractivity | 173.90779999999953 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 597.3315048559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
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MW = 597.76 g/mol. Edit any field — others recompute live.
