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N-Acetyl Metoclopramide

CAT: 0572-TRC-A186860-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A186860-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5608-13-9
Synonyms
Metoclopramide Imp. A (EP); Metoclopramide USP Related Compound A; Metoclopramide USP RC A; 4-(Acetylamino)-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide; Metoclopramide Related Compound A; Metoclopramide Hydrochloride Monohydrate Impurity A; Metoclopramide Impurity A
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)C)cc1OC
Molecular Formula
C16 H24 Cl N3 O3
Molecular Weight
341.83
InChI
InChI=1S/C16H24ClN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)
Additionnal Information
IUPAC name: 4-acetamido-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-(Acetylamino)-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide
CAS Number5608-13-9
PubChem CID79714
IUPAC Name4-acetamido-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
Molecular FormulaC16H24ClN3O3
Molecular Weight341.83
XLogP2.5
Topological Polar Surface Area70.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count23
Formal Charge0
Complexity391
SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NC(=O)C)Cl
InChI
InChI=1S/C16H24ClN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)
InChIKey
CUDFIXBYMDJBQT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Acetylamino)-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide
CAS: 5608-13-9
CID: 79714
Formula: C16H24ClN3O3
MW: 341.83
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.83
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass341.1506193
Monoisotopic Mass341.1506193
Topological Polar Surface Area70.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity391
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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