1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea

C15H16BrN3O — CID 47195644

IUPAC1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
SMILESCc1ccc(NC(=O)NC(C)c2ccncc2)c(Br)c1
InChIInChI=1S/C15H16BrN3O/c1-10-3-4-14(13(16)9-10)19-15(20)18-11(2)12-5-7-17-8-6-12/h3-9,11H,1-2H3,(H2,18,19,20)
InChIKeyAWENQQVUXXFWOJ-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.04
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea

1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea (PubChem CID 47195644) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
PubChem CID47195644
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
SMILESCc1ccc(NC(=O)NC(C)c2ccncc2)c(Br)c1
InChIInChI=1S/C15H16BrN3O/c1-10-3-4-14(13(16)9-10)19-15(20)18-11(2)12-5-7-17-8-6-12/h3-9,11H,1-2H3,(H2,18,19,20)
InChIKeyAWENQQVUXXFWOJ-UHFFFAOYSA-N
XLogP4.04
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 40637085
1-(4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 45147289
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442947
1-propan-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 110748295
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
1-(2-bromo-4-methylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108991373
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 40635753
2-amino-N-(2-bromo-4-methylphenyl)-2-(4-methylphenyl)acetamide
CID 106312006

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea (CID 47195644) is 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea is Cc1ccc(NC(=O)NC(C)c2ccncc2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea?
The InChIKey is AWENQQVUXXFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-10-3-4-14(13(16)9-10)19-15(20)18-11(2)12-5-7-17-8-6-12/h3-9,11H,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea?
1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea has a molecular weight of 334.22 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea is sourced from PubChem (CID 47195644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).