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N-[3-Amino-4-(Methylamino)Benzoyl]-N-2-Pyridinyl-Β-Alanine Ethyl Ester
CAS: 212322-56-0 | C18H22N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
212322-56-0
Molecular Formula:
C18H22N4O3
Molecular Mass:
342.40 g/mol
Names and Synonyms:
N-[3-Amino-4-(Methylamino)Benzoyl]-N-2-Pyridinyl-Β-Alanine Ethyl Ester
β-Alanine, N-[3-amino-4-(methylamino)benzoyl]-N-2-pyridinyl-, ethyl ester
N-[3-Amino-4-(methylamino)benzoyl]-N-2-pyridinyl-β-alanine ethyl ester
Ethyl 3-[(3-amino-4-methylaminobenzoyl)-(pyridin-2-yl)-amino]propanoate
Ethyl 3-[3-amino-4-(methylamino)-N-(pyridin-2-yl)benzoylamino]propanoate
Ethyl 3-[[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino]propionate
3-[(3-Amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1
InChI:
InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.40 g/mol | CAS Common Chemistry |
| 342.39900000000006 g/mol | RDKit | |
| 342.169190564 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCN(C1=NC=CC=C1)C(=O)C2=CC=C(NC)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PCPATNZTKBOKOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-Amino-4-(methylamino)benzoyl]-N-2-pyridinyl-β-alanine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.55 Ų | RDKit |
| LogP | 2.3055000000000003 | RDKit |
| Molar Refractivity | 97.56460000000003 | RDKit |
