1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea

C16H17BrN2O — CID 108898947

IUPAC1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C16H17BrN2O/c1-11-6-7-12(2)15(8-11)19-16(20)18-10-13-4-3-5-14(17)9-13/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyXMFUKOYJSLNVNL-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.39
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea

1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea (PubChem CID 108898947) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea
PubChem CID108898947
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C16H17BrN2O/c1-11-6-7-12(2)15(8-11)19-16(20)18-10-13-4-3-5-14(17)9-13/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyXMFUKOYJSLNVNL-UHFFFAOYSA-N
XLogP4.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-bromophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]acetamide
CID 112996471
1-[(3-bromophenyl)methyl]-3-(2-ethylphenyl)urea
CID 25236910
1-(2,5-dimethylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 52768914
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
1-[(3,5-dimethoxyphenyl)methyl]-3-(2,5-dimethylphenyl)urea
CID 23762285
1-[(3-bromophenyl)methyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874750
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949
2-bromo-N-[(3-bromophenyl)methyl]-5-methylbenzamide
CID 80980229
N-[(3-bromophenyl)methyl]-2-hydrazinyl-5-methylbenzamide
CID 62511517

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea (CID 108898947) is 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)NCc2cccc(Br)c2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is XMFUKOYJSLNVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-6-7-12(2)15(8-11)19-16(20)18-10-13-4-3-5-14(17)9-13/h3-9H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea?
1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 333.23 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 108898947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).