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Cinitapride Impurity 4

CAT: 1299-RM-C231004-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C231004-02Size:25 mg
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CAS Number
952309-99-8
Synonyms
Ethyl 4- (4-amino-2-ethoxy-5-nitrobenzamido) piperidine-1-carboxylate
Molecular Formula
C17H24N4O6
Molecular Weight
380.4
Target Alternative Name
Cinitapride
Product Name Synonym
Ethyl 4- (4-amino-2-ethoxy-5-nitrobenzamido) piperidine-1-carboxylate

Chemical Information

4-[(4-Amino-2-ethoxy-5-nitrobenzoyl)amino]-1-piperidinecarboxylic Acid Ethyl Ester
CAS Number952309-99-8
PubChem CID124519546
IUPAC Nameethyl 4-[(4-amino-2-ethoxy-5-nitrobenzoyl)amino]piperidine-1-carboxylate
Molecular FormulaC17H24N4O6
Molecular Weight380.4
XLogP2.1
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity532
SMILES
CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)C(=O)OCC)[N+](=O)[O-])N
InChI
InChI=1S/C17H24N4O6/c1-3-26-15-10-13(18)14(21(24)25)9-12(15)16(22)19-11-5-7-20(8-6-11)17(23)27-4-2/h9-11H,3-8,18H2,1-2H3,(H,19,22)
InChIKey
FJAVQXGIEFBSAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(4-Amino-2-ethoxy-5-nitrobenzoyl)amino]-1-piperidinecarboxylic Acid Ethyl Ester
CAS: 952309-99-8
CID: 124519546
Formula: C17H24N4O6
MW: 380.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.4
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass380.16958450
Monoisotopic Mass380.16958450
Topological Polar Surface Area140 Ų
Heavy Atom Count27
Formal Charge0
Complexity532
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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