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

C18H22BrN3O — CID 3713930

IUPAC1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
SMILESCCN(CCNC(=O)Nc1ccc(Br)cc1)c1cccc(C)c1
InChIInChI=1S/C18H22BrN3O/c1-3-22(17-6-4-5-14(2)13-17)12-11-20-18(23)21-16-9-7-15(19)8-10-16/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,23)
InChIKeyGLIXWTXFKHBRQW-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.41
Rot. Bonds6

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

1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea (PubChem CID 3713930) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
PubChem CID3713930
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
SMILESCCN(CCNC(=O)Nc1ccc(Br)cc1)c1cccc(C)c1
InChIInChI=1S/C18H22BrN3O/c1-3-22(17-6-4-5-14(2)13-17)12-11-20-18(23)21-16-9-7-15(19)8-10-16/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,23)
InChIKeyGLIXWTXFKHBRQW-UHFFFAOYSA-N
XLogP4.41
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea (CID 3713930) is 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea is CCN(CCNC(=O)Nc1ccc(Br)cc1)c1cccc(C)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea?
The InChIKey is GLIXWTXFKHBRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-3-22(17-6-4-5-14(2)13-17)12-11-20-18(23)21-16-9-7-15(19)8-10-16/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea?
1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea has a molecular weight of 376.30 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea is sourced from PubChem (CID 3713930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).