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Molecule
N-[3-(Acetylamino)Phenyl]-N-(3-Methoxy-3-Oxopropyl)-Β-Alanine Methyl Ester
CAS: 61038-96-8 · C16H22N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61038-96-8
- Molecular Formula
- C16H22N2O5
- Molecular Mass
- 322.36 g/mol
Identifiers
CAS Registry Number
61038-96-8
SMILES
COC(=O)CCN(CCC(=O)OC)c1cccc(N=C(C)O)c1
InChI Key
SXJIGSGZTVVZEB-UHFFFAOYSA-N
InChI
InChI=1S/C16H22N2O5/c1-12(19)17-13-5-4-6-14(11-13)18(9-7-15(20)22-2)10-8-16(21)23-3/h4-6,11H,7-10H2,1-3H3,(H,17,19)
Names and Synonyms
- N-[3-(Acetylamino)Phenyl]-N-(3-Methoxy-3-Oxopropyl)-Β-Alanine Methyl Ester Systematic Name
- β-Alanine, N-[3-(acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester Synonym
- m-Acetylamino-N,N-bis(β-methoxycarbonylethyl)aniline Synonym
- m-Acetamido-N,N-bis[2-(methoxycarbonyl)ethyl]aniline Synonym
- m-[Bis(β-carbomethoxyethyl)amino]acetanilide Synonym
- N-[3-(Acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.36 g/mol | CAS Common Chemistry |
| 322.36100000000005 g/mol | RDKit | |
| 322.361 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCN(C=1C=CC=C(C1)NC(=O)C)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N2O5/c1-12(19)17-13-5-4-6-14(11-13)18(9-7-15(20)22-2)10-8-16(21)23-3/h4-6,11H,7-10H2,1-3H3,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=SXJIGSGZTVVZEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-(Acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.43 Ų | RDKit |
| 88.2 Ų | chempirical lib | |
| LogP | 2.227099999999999 | RDKit |
| 2.2271 | RDKit | |
| 2.1 | chempirical lib | |
| Molar Refractivity | 87.31880000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 322.152871804 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 = 322.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22N2O5.
