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Bepotastine ethyl ester

CAT: 0926-QHA73039-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-QHA73039-01Size:100 mg
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CAS Number
190730-39-3
Smiles
C1=CC (=CC (=C1) C2=CC (=C (C=C2) Cl) Cl) CO
Molecular Formula
C23H29ClN2O3
Molecular Weight
416.90 g/mol
Controlled
No

Chemical Information

Bepotastine Ethyl Ester
CAS Number190730-39-3
PubChem CID15055867
IUPAC Nameethyl 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate
Molecular FormulaC23H29ClN2O3
Molecular Weight416.9
XLogP4
Topological Polar Surface Area51.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count29
Formal Charge0
Complexity477
SMILES
CCOC(=O)CCCN1CCC(CC1)O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3
InChI
InChI=1S/C23H29ClN2O3/c1-2-28-22(27)7-5-15-26-16-12-20(13-17-26)29-23(21-6-3-4-14-25-21)18-8-10-19(24)11-9-18/h3-4,6,8-11,14,20,23H,2,5,7,12-13,15-17H2,1H3/t23-/m0/s1
InChIKey
PNUAKDVREOZEKA-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Bepotastine Ethyl Ester
CAS: 190730-39-3
CID: 15055867
Formula: C23H29ClN2O3
MW: 416.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.9
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass416.1866705
Monoisotopic Mass416.1866705
Topological Polar Surface Area51.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity477
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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