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20070-54-6 | Urea, 3-butyl-1-(1-isopropyl-3-pyrrolidinyl)-1-phenyl-, fumarate (1:1) (8CI)
CAS No: 20070-54-6 Catalog No: AG002CWO MDL No:
Product Description
Catalog Number:
AG002CWO
Chemical Name:
Urea, 3-butyl-1-(1-isopropyl-3-pyrrolidinyl)-1-phenyl-, fumarate (1:1) (8CI)
CAS Number:
20070-54-6
Molecular Formula:
C22H33N3O5
Molecular Weight:
419.5145
IUPAC Name:
but-2-enedioic acid;3-butyl-1-phenyl-1-(1-propan-2-ylpyrrolidin-3-yl)urea
InChI:
InChI=1S/C18H29N3O.C4H4O4/c1-4-5-12-19-18(22)21(16-9-7-6-8-10-16)17-11-13-20(14-17)15(2)3;5-3(6)1-2-4(7)8/h6-10,15,17H,4-5,11-14H2,1-3H3,(H,19,22);1-2H,(H,5,6)(H,7,8)
InChI Key:
TXVCCEFHDJFHHF-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CCCCNC(=O)N(c1ccccc1)C1CCN(C1)C(C)C
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.242g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
419.522g/mol
Monoisotopic Mass:
419.242g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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