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Molecule
Butanedioic Acid, 2-Hydroxy-, Compd. With 4-Amino-5-Chloro-2-Methoxy-N-[1-(Phenylmethyl)-4-Piperidinyl]Benzamide (1:1)
CAS: 57645-91-7 · C24H30ClN3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57645-91-7
- Molecular Formula
- C24H30ClN3O7
- Molecular Mass
- 507.97 g/mol
Identifiers
CAS Registry Number
57645-91-7
SMILES
COc1cc(N)c(Cl)cc1C(O)=NC1CCN(Cc2ccccc2)CC1.O=C(O)CC(O)C(=O)O
InChI Key
NYNKCGWJPNZJMI-UHFFFAOYSA-N
InChI
InChI=1S/C20H24ClN3O2.C4H6O5/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;5-2(4(8)9)1-3(6)7/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);2,5H,1H2,(H,6,7)(H,8,9)
Names and Synonyms
- Butanedioic Acid, 2-Hydroxy-, Compd. With 4-Amino-5-Chloro-2-Methoxy-N-[1-(Phenylmethyl)-4-Piperidinyl]Benzamide (1:1) Systematic Name
- Butanedioic acid, 2-hydroxy-, compd. with 4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]benzamide (1:1) Synonym
- Butanedioic acid, hydroxy-, compd. with 4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]benzamide (1:1) Synonym
- Benzamide, 4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]-, hydroxybutanedioate (1:1) Synonym
- Clebopride hydrogen malate Synonym
- Clebopride malate Synonym
- Clanzol Synonym
- Clast Synonym
- Cleboril Synonym
- Cleprid Synonym
- Motilex Synonym
- Amicos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.97 g/mol | CAS Common Chemistry |
| 507.97100000000034 g/mol | RDKit | |
| 507.971 g/mol | RDKit | |
| 507.968 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC(O)C(=O)O.O=C(NC1CCN(CC=2C=CC=CC2)CC1)C=3C=C(Cl)C(N)=CC3OC | CAS Common Chemistry |
| InChI | InChI=1S/C20H24ClN3O2.C4H6O5/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;5-2(4(8)9)1-3(6)7/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);2,5H,1H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NYNKCGWJPNZJMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2-hydroxy-, compd. with 4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]benzamide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 165.91 Ų | RDKit |
| 165.68 Ų | chempirical lib | |
| LogP | 2.806600000000001 | RDKit |
| 2.8066 | RDKit | |
| Molar Refractivity | 132.21860000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 507.1772279799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 507.97 g/mol. Edit any field — others recompute live.
