3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea

C17H18BrFN2O2 — CID 60616564

IUPAC3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCOCc1c(Br)cccc1NC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H18BrFN2O2/c1-21(10-12-6-8-13(19)9-7-12)17(22)20-16-5-3-4-15(18)14(16)11-23-2/h3-9H,10-11H2,1-2H3,(H,20,22)
InChIKeyUTGRGTQJILITNN-UHFFFAOYSA-N
MW381.25 g/mol
LogP4.40
Rot. Bonds5

About 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea

3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea (PubChem CID 60616564) has the molecular formula C17H18BrFN2O2 and a molecular weight of 381.25 g/mol. Its IUPAC name is 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
PubChem CID60616564
Molecular FormulaC17H18BrFN2O2
Molecular Weight381.25 g/mol
Exact Mass380.05
IUPAC Name3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCOCc1c(Br)cccc1NC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H18BrFN2O2/c1-21(10-12-6-8-13(19)9-7-12)17(22)20-16-5-3-4-15(18)14(16)11-23-2/h3-9H,10-11H2,1-2H3,(H,20,22)
InChIKeyUTGRGTQJILITNN-UHFFFAOYSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(2-methoxyphenyl)-1-methylurea
CID 31770982
1-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 86856279
N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide
CID 61215647
N-[3-bromo-2-(methoxymethyl)phenyl]-4-iodobenzamide
CID 61400591
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050
N-[3-bromo-2-(methoxymethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62836118
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
(2R)-2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methylpentanamide
CID 104903215
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide
CID 61167372
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methoxybutanamide
CID 62473419
3-(2-methoxyphenyl)-1-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 55570707
3-[2-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86988400

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea (CID 60616564) is 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea is COCc1c(Br)cccc1NC(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The InChIKey is UTGRGTQJILITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O2/c1-21(10-12-6-8-13(19)9-7-12)17(22)20-16-5-3-4-15(18)14(16)11-23-2/h3-9H,10-11H2,1-2H3,(H,20,22).
What are the key properties of 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea has a molecular weight of 381.25 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 60616564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).