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Molecule
N-[3-Amino-4-(Methylamino)Benzoyl]-N-2-Pyridinyl-Β-Alanine Ethyl Ester
CAS: 212322-56-0 · C18H22N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 212322-56-0
- Molecular Formula
- C18H22N4O3
- Molecular Mass
- 342.40 g/mol
Identifiers
CAS Registry Number
212322-56-0
SMILES
CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1
InChI Key
PCPATNZTKBOKOY-UHFFFAOYSA-N
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
Names and Synonyms
- N-[3-Amino-4-(Methylamino)Benzoyl]-N-2-Pyridinyl-Β-Alanine Ethyl Ester Synonym
- β-Alanine, N-[3-amino-4-(methylamino)benzoyl]-N-2-pyridinyl-, ethyl ester Synonym
- N-[3-Amino-4-(methylamino)benzoyl]-N-2-pyridinyl-β-alanine ethyl ester Synonym
- Ethyl 3-[(3-amino-4-methylaminobenzoyl)-(pyridin-2-yl)-amino]propanoate Synonym
- Ethyl 3-[3-amino-4-(methylamino)-N-(pyridin-2-yl)benzoylamino]propanoate Synonym
- Ethyl 3-[[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino]propionate Synonym
- 3-[(3-Amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.40 g/mol | CAS Common Chemistry |
| 342.39900000000006 g/mol | RDKit | |
| 342.399 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 |
| 96.79 Ų | chempirical lib | |
| LogP | 2.3055000000000003 | RDKit |
| 2.3055 | RDKit | |
| Molar Refractivity | 97.56460000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 342.169190564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 342.40 g/mol. Edit any field — others recompute live.
