Back to Search
Molecule
(2E)-N-[4-(1-Benzoyl-4-Piperidinyl)Butyl]-3-(3-Pyridinyl)-2-Propenamide
CAS: 658084-64-1 · C24H29N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 658084-64-1
- Molecular Formula
- C24H29N3O2
- Molecular Mass
- 391.52 g/mol
Identifiers
CAS Registry Number
658084-64-1
SMILES
O=C(c1ccccc1)N1CCC(CCCCN=C(O)/C=C/c2cccnc2)CC1
InChI Key
KPBNHDGDUADAGP-VAWYXSNFSA-N
InChI
InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
Names and Synonyms
- (2E)-N-[4-(1-Benzoyl-4-Piperidinyl)Butyl]-3-(3-Pyridinyl)-2-Propenamide Synonym
- 2-Propenamide, N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-, (2E)- Synonym
- (2E)-N-[4-(1-Benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide Synonym
- FK 866 Synonym
- K 22.175 Synonym
- APO 866 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.52 g/mol | CAS Common Chemistry |
| 391.51500000000004 g/mol | RDKit | |
| 391.515 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=1C=NC=CC1)NCCCCC2CCN(C(=O)C=3C=CC=CC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ | CAS Common Chemistry |
| InChI Key | InChIKey=KPBNHDGDUADAGP-VAWYXSNFSA-N | CAS Common Chemistry |
| Name | (2E)-N-[4-(1-Benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.79 Ų | RDKit |
| 65.03 Ų | chempirical lib | |
| LogP | 4.774000000000004 | RDKit |
| 4.774 | RDKit | |
| Molar Refractivity | 117.12230000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 391.22597716800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 391.52 g/mol. Edit any field — others recompute live.
