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102293-39-0 | Urea, N'-[3-acetyl-4-[(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethyl-, hydrochloride (1:1)
CAS No: 102293-39-0 Catalog No: AG00075B MDL No:
Product Description
Catalog Number:
AG00075B
Chemical Name:
Urea, N'-[3-acetyl-4-[(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethyl-, hydrochloride (1:1)
CAS Number:
102293-39-0
Molecular Formula:
C20H34ClN3O4
Molecular Weight:
415.9547
IUPAC Name:
3-[3-acetyl-4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea;hydrochloride
InChI:
InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H/t16-;/m0./s1
InChI Key:
VKJHTUVLJYWAEY-NTISSMGPSA-N
SMILES:
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@H](CNC(C)(C)C)O)CC.Cl
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
415.224g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
415.959g/mol
Monoisotopic Mass:
415.224g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
90.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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