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Molecule
N-[3-[Bis[2-(Acetyloxy)Ethyl]Amino]Phenyl]Acetamide
CAS: 27059-08-1 · C16H22N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27059-08-1
- Molecular Formula
- C16H22N2O5
- Molecular Mass
- 322.36 g/mol
Identifiers
CAS Registry Number
27059-08-1
SMILES
CC(=O)OCCN(CCOC(C)=O)c1cccc(N=C(C)O)c1
InChI Key
QHMJTMSGRAGQMU-UHFFFAOYSA-N
InChI
InChI=1S/C16H22N2O5/c1-12(19)17-15-5-4-6-16(11-15)18(7-9-22-13(2)20)8-10-23-14(3)21/h4-6,11H,7-10H2,1-3H3,(H,17,19)
Names and Synonyms
- N-[3-[Bis[2-(Acetyloxy)Ethyl]Amino]Phenyl]Acetamide Common Name
- Acetamide, N-[3-[bis[2-(acetyloxy)ethyl]amino]phenyl]- Synonym
- Acetanilide, 3′-[bis(2-hydroxyethyl)amino]-, diacetate (ester) Synonym
- N-[3-[Bis[2-(acetyloxy)ethyl]amino]phenyl]acetamide Synonym
- m-Acetamido-N,N-bis(β-acetoxyethyl)aniline Synonym
- 3-Acetamido-N,N-bis(2-acetoxyethyl)aniline Synonym
- 3-[N,N-Bis(2-acetoxyethyl)amino]acetanilide Synonym
- N,N-Bis(2-acetoxyethyl)-m-aminoacetanilide Synonym
- m-[Bis(2-acetoxyethyl)amino]acetanilide Synonym
- 2,2′-[(3-Acetamidophenyl)imino]diethyl diacetate 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(OCCN(C=1C=CC=C(C1)NC(=O)C)CCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N2O5/c1-12(19)17-15-5-4-6-16(11-15)18(7-9-22-13(2)20)8-10-23-14(3)21/h4-6,11H,7-10H2,1-3H3,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=QHMJTMSGRAGQMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[Bis[2-(acetyloxy)ethyl]amino]phenyl]acetamide | 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 | 88.42999999999999 Ų | RDKit |
| 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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 322.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22N2O5.
