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145815-96-9 | Benzamide, N-[3-[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]-1,2-benzisoxazol-6-yl]-, (2Z)-2-butenedioate (1:1)
CAS No: 145815-96-9 Catalog No: AG001DFZ MDL No:
Product Description
Catalog Number:
AG001DFZ
Chemical Name:
Benzamide, N-[3-[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]-1,2-benzisoxazol-6-yl]-, (2Z)-2-butenedioate (1:1)
CAS Number:
145815-96-9
Molecular Formula:
C32H33N3O6
Molecular Weight:
555.6209
IUPAC Name:
N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;but-2-enedioic acid
InChI:
InChI=1S/C28H29N3O2.C4H4O4/c32-28(23-9-5-2-6-10-23)29-24-12-13-25-26(30-33-27(25)19-24)14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22;5-3(6)1-2-4(7)8/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,32);1-2H,(H,5,6)(H,7,8)
InChI Key:
AMMRIUKESPEPJU-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)Nc1ccc2c(c1)onc2CCC1CCN(CC1)Cc1ccccc1.OC(=O)/C=C\C(=O)O
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
555.237g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
555.631g/mol
Monoisotopic Mass:
555.237g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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