CAS 79881-89-3

1 2D Structure

CAS 79881-89-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(3-acetyl-4-hydroxyphenyl)-1,1-diethylurea

2.1.2 InChI

InChI=1S/C13H18N2O3/c1-4-15(5-2)13(18)14-10-6-7-12(17)11(8-10)9(3)16/h6-8,17H,4-5H2,1-3H3,(H,14,18)

2.1.3 InChI Key

MDJCAAFMRNPNOF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(CC)C(=O)NC1=CC(=C(C=C1)O)C(=O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. A 1354

2. A-1354

2.2.2 Depositor-Supplied Synonyms

1. 79881-89-3

2. Urea,n'-(3-acetyl-4-hydroxyphenyl)-n,n-diethyl

3. A 1354

4. Ec 411-970-3

5. Schembl10569212

6. Dtxsid30229944

7. Zinc5845769

8. Akos015896513

9. Urea,n-(3-acetyl-4-hydroxyphenyl)-n,n-diethyl

10. Urea, N'-(3-acetyl-4-hydroxyphenyl)-n,n-diethyl-

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈N₂O₃
Molecular Weight	250.29 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	250.13174244 g/mol
Monoisotopic Mass	250.13174244 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	303
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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