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Molecule
Proglumide
CAS: 6620-60-6 · C18H26N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6620-60-6
- Molecular Formula
- C18H26N2O4
- Molecular Mass
- 334.42 g/mol
Identifiers
CAS Registry Number
6620-60-6
SMILES
CCCN(CCC)C(=O)C(CCC(=O)O)N=C(O)c1ccccc1
InChI Key
DGMKFQYCZXERLX-UHFFFAOYSA-N
InChI
InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)
Names and Synonyms
- Proglumide Synonym
- Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo- Synonym
- Glutaramic acid, 4-benzamido-N,N-dipropyl-, DL- Synonym
- Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-, (±)- Synonym
- 4-(Benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid Synonym
- DL-4-Benzamido-N,N-dipropylglutaramic acid Synonym
- Proglumide Synonym
- CR 242 Synonym
- Xyde Synonym
- Xylamide Synonym
- Xylamide (gastroprotective agent) Synonym
- Milid Synonym
- W 5219 Synonym
- Binoside Synonym
- Gastrotopic Synonym
- Midelid Synonym
- Milide Synonym
- Nulsa Synonym
- Ulcutin Synonym
- Promide (parasympatholytic) Synonym
- (±)-Proglumide Synonym
- DL-Proglumide Synonym
- Promid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.42 g/mol | CAS Common Chemistry |
| 334.416 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(NC(=O)C=1C=CC=CC1)C(=O)N(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=DGMKFQYCZXERLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143.5 °C | CAS Common Chemistry |
| Name | Proglumide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.2 Ų | RDKit |
| 89.97 Ų | chempirical lib | |
| LogP | 2.8732000000000006 | RDKit |
| 2.8732 | RDKit | |
| Molar Refractivity | 93.42760000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 334.189257312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 334.42 g/mol. Edit any field — others recompute live.
