1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea

C16H14BrN3O2 — CID 110356755

IUPAC1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea
SMILESCc1nc2cccc(NC(=O)Nc3ccc(C)c(Br)c3)c2o1
InChIInChI=1S/C16H14BrN3O2/c1-9-6-7-11(8-12(9)17)19-16(21)20-14-5-3-4-13-15(14)22-10(2)18-13/h3-8H,1-2H3,(H2,19,20,21)
InChIKeyYISITXOXMKSVCN-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.85
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea

1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea (PubChem CID 110356755) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea
PubChem CID110356755
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea
SMILESCc1nc2cccc(NC(=O)Nc3ccc(C)c(Br)c3)c2o1
InChIInChI=1S/C16H14BrN3O2/c1-9-6-7-11(8-12(9)17)19-16(21)20-14-5-3-4-13-15(14)22-10(2)18-13/h3-8H,1-2H3,(H2,19,20,21)
InChIKeyYISITXOXMKSVCN-UHFFFAOYSA-N
XLogP4.85
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-chloro-N-(2-methyl-1,3-benzoxazol-7-yl)benzamide
CID 110417913
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
1-(3,4-dimethylphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 126141306
N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide
CID 99793928
1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea;hydrochloride
CID 18475580
N-(2-methyl-1,3-benzoxazol-7-yl)-4-(2-methylphenyl)-4-oxobutanamide
CID 110417896
7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one
CID 14042916
3-(4-fluoro-3-methylphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-1H-pyrazole-5-carboxamide
CID 110356761
N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-chloroacetamide
CID 146094446
N-(2-methyl-1,3-benzoxazol-7-yl)-2-phenyl-3-pyridin-4-ylpropanamide
CID 110609707
3,6-dichloro-2-methoxy-N-(2-methyl-1,3-benzoxazol-7-yl)benzamide
CID 110358515
2-methoxy-N-(2-methyl-1,3-benzoxazol-7-yl)-5-phenylbenzamide
CID 110417859

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea (CID 110356755) is 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea is Cc1nc2cccc(NC(=O)Nc3ccc(C)c(Br)c3)c2o1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea?
The InChIKey is YISITXOXMKSVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-9-6-7-11(8-12(9)17)19-16(21)20-14-5-3-4-13-15(14)22-10(2)18-13/h3-8H,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea?
1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea has a molecular weight of 360.21 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea is sourced from PubChem (CID 110356755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).