1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea

C17H20BrN3O — CID 24768233

IUPAC1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea
SMILESCc1cccc(N(C)CCNC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C17H20BrN3O/c1-13-6-5-7-14(12-13)21(2)11-10-19-17(22)20-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H2,19,20,22)
InChIKeyGECSVPIMSOPKGK-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.02
Rot. Bonds5

About 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea

1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea (PubChem CID 24768233) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea
PubChem CID24768233
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea
SMILESCc1cccc(N(C)CCNC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C17H20BrN3O/c1-13-6-5-7-14(12-13)21(2)11-10-19-17(22)20-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H2,19,20,22)
InChIKeyGECSVPIMSOPKGK-UHFFFAOYSA-N
XLogP4.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.02
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,3-dimethylanilino)ethyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea (CID 24768233) is 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea is Cc1cccc(N(C)CCNC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea?
The InChIKey is GECSVPIMSOPKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-13-6-5-7-14(12-13)21(2)11-10-19-17(22)20-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea?
1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea has a molecular weight of 362.27 g/mol, XLogP of 4.02, 5 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,3-dimethylanilino)ethyl]urea is sourced from PubChem (CID 24768233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).