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89242-13-7 | 3-Isoquinolinecarboxamide, N-methyl-N-(1-methylpropyl)-1-phenyl-
CAS No: 89242-13-7 Catalog No: AG00889Q MDL No:
Product Description
Catalog Number:
AG00889Q
Chemical Name:
3-Isoquinolinecarboxamide, N-methyl-N-(1-methylpropyl)-1-phenyl-
CAS Number:
89242-13-7
Molecular Formula:
C21H22N2O
Molecular Weight:
318.4122
IUPAC Name:
N-butan-2-yl-N-methyl-1-phenylisoquinoline-3-carboxamide
InChI:
InChI=1S/C21H22N2O/c1-4-15(2)23(3)21(24)19-14-17-12-8-9-13-18(17)20(22-19)16-10-6-5-7-11-16/h5-15H,4H2,1-3H3
InChI Key:
XEUJNAHGAYFATG-UHFFFAOYSA-N
SMILES:
CCC(N(C(=O)c1cc2ccccc2c(n1)c1ccccc1)C)C
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.173g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.42g/mol
Monoisotopic Mass:
318.173g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
33.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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