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N-[3-[Bis[2-(Acetyloxy)Ethyl]Amino]Phenyl]Acetamide
CAS: 27059-08-1 | C16H22N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27059-08-1
Molecular Formula:
C16H22N2O5
Molecular Mass:
322.36 g/mol
Names and Synonyms:
N-[3-[Bis[2-(Acetyloxy)Ethyl]Amino]Phenyl]Acetamide
Acetamide, N-[3-[bis[2-(acetyloxy)ethyl]amino]phenyl]-
Acetanilide, 3′-[bis(2-hydroxyethyl)amino]-, diacetate (ester)
N-[3-[Bis[2-(acetyloxy)ethyl]amino]phenyl]acetamide
m-Acetamido-N,N-bis(β-acetoxyethyl)aniline
3-Acetamido-N,N-bis(2-acetoxyethyl)aniline
3-[N,N-Bis(2-acetoxyethyl)amino]acetanilide
N,N-Bis(2-acetoxyethyl)-m-aminoacetanilide
m-[Bis(2-acetoxyethyl)amino]acetanilide
2,2′-[(3-Acetamidophenyl)imino]diethyl diacetate
Identifiers:
SMILES:
CC(=O)OCCN(CCOC(C)=O)c1cccc(N=C(C)O)c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 | 322.36 g/mol | CAS Common Chemistry |
| 322.36100000000005 g/mol | RDKit | |
| 322.152871804 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 |
| LogP | 2.227099999999999 | RDKit |
| Molar Refractivity | 87.31880000000005 | RDKit |
