1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea

C18H21BrFN3O — CID 24768241

IUPAC1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea
SMILESCCN(CCNC(=O)Nc1ccccc1Br)c1ccc(C)c(F)c1
InChIInChI=1S/C18H21BrFN3O/c1-3-23(14-9-8-13(2)16(20)12-14)11-10-21-18(24)22-17-7-5-4-6-15(17)19/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyDBKRSSNQAFUWTK-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.54
Rot. Bonds6

About 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea

1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea (PubChem CID 24768241) has the molecular formula C18H21BrFN3O and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea
PubChem CID24768241
Molecular FormulaC18H21BrFN3O
Molecular Weight394.29 g/mol
Exact Mass393.09
IUPAC Name1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea
SMILESCCN(CCNC(=O)Nc1ccccc1Br)c1ccc(C)c(F)c1
InChIInChI=1S/C18H21BrFN3O/c1-3-23(14-9-8-13(2)16(20)12-14)11-10-21-18(24)22-17-7-5-4-6-15(17)19/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyDBKRSSNQAFUWTK-UHFFFAOYSA-N
XLogP4.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea (CID 24768241) is 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea is CCN(CCNC(=O)Nc1ccccc1Br)c1ccc(C)c(F)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea?
The InChIKey is DBKRSSNQAFUWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O/c1-3-23(14-9-8-13(2)16(20)12-14)11-10-21-18(24)22-17-7-5-4-6-15(17)19/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea?
1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea has a molecular weight of 394.29 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[2-(N-ethyl-3-fluoro-4-methylanilino)ethyl]urea is sourced from PubChem (CID 24768241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).