3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea

C18H20BrFN2O2 — CID 86914297

IUPAC3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCOc1ccc(C(C)NC(=O)N(C)Cc2cccc(F)c2)cc1Br
InChIInChI=1S/C18H20BrFN2O2/c1-12(14-7-8-17(24-3)16(19)10-14)21-18(23)22(2)11-13-5-4-6-15(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,23)
InChIKeyVCANIUHGSXSHMU-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.50
Rot. Bonds5

About 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea

3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea (PubChem CID 86914297) has the molecular formula C18H20BrFN2O2 and a molecular weight of 395.27 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
PubChem CID86914297
Molecular FormulaC18H20BrFN2O2
Molecular Weight395.27 g/mol
Exact Mass394.07
IUPAC Name3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCOc1ccc(C(C)NC(=O)N(C)Cc2cccc(F)c2)cc1Br
InChIInChI=1S/C18H20BrFN2O2/c1-12(14-7-8-17(24-3)16(19)10-14)21-18(23)22(2)11-13-5-4-6-15(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,23)
InChIKeyVCANIUHGSXSHMU-UHFFFAOYSA-N
XLogP4.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea (CID 86914297) is 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea is COc1ccc(C(C)NC(=O)N(C)Cc2cccc(F)c2)cc1Br.
What is the InChIKey of 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is VCANIUHGSXSHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O2/c1-12(14-7-8-17(24-3)16(19)10-14)21-18(23)22(2)11-13-5-4-6-15(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,23).
What are the key properties of 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 395.27 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 86914297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).