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Molecule
[2-[(3-Methylbutyl)Amino]-3-Pyridinyl][4-(Phenylmethyl)-1-Piperazinyl]Methanone
CAS: 1270138-40-3 · C22H30N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1270138-40-3
- Molecular Formula
- C22H30N4O
- Molecular Mass
- 366.51 g/mol
Identifiers
CAS Registry Number
1270138-40-3
SMILES
CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChI Key
DYTOQURYRYYNOR-UHFFFAOYSA-N
InChI
InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)
Names and Synonyms
- [2-[(3-Methylbutyl)Amino]-3-Pyridinyl][4-(Phenylmethyl)-1-Piperazinyl]Methanone Synonym
- Methanone, [2-[(3-methylbutyl)amino]-3-pyridinyl][4-(phenylmethyl)-1-piperazinyl]- Synonym
- [2-[(3-Methylbutyl)amino]-3-pyridinyl][4-(phenylmethyl)-1-piperazinyl]methanone Synonym
- NSI 189 Synonym
- (4-Benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3-yl]methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.51 g/mol | CAS Common Chemistry |
| 366.5090000000001 g/mol | RDKit | |
| 366.509 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=CN=C1NCCC(C)C)N2CCN(CC=3C=CC=CC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=DYTOQURYRYYNOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2-[(3-Methylbutyl)amino]-3-pyridinyl][4-(phenylmethyl)-1-piperazinyl]methanone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.470000000000006 Ų | RDKit |
| 48.47 Ų | RDKit | |
| 47.48 Ų | chempirical lib | |
| LogP | 3.497600000000002 | RDKit |
| 3.4976 | RDKit | |
| Molar Refractivity | 109.80420000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 366.24196158 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 |
|---|
200 ppm
180
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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 = 366.51 g/mol. Edit any field — others recompute live.
