1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea

C18H21BrN2O — CID 52663906

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2c(C)cc(Br)cc2C)c(C)c1
InChIInChI=1S/C18H21BrN2O/c1-11-5-6-15(12(2)7-11)10-20-18(22)21-17-13(3)8-16(19)9-14(17)4/h5-9H,10H2,1-4H3,(H2,20,21,22)
InChIKeyLGNKFTPMRFSDGR-UHFFFAOYSA-N
MW361.28 g/mol
LogP5.00
Rot. Bonds3

About 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea

1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea (PubChem CID 52663906) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea
PubChem CID52663906
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2c(C)cc(Br)cc2C)c(C)c1
InChIInChI=1S/C18H21BrN2O/c1-11-5-6-15(12(2)7-11)10-20-18(22)21-17-13(3)8-16(19)9-14(17)4/h5-9H,10H2,1-4H3,(H2,20,21,22)
InChIKeyLGNKFTPMRFSDGR-UHFFFAOYSA-N
XLogP5.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2,6-dimethylphenyl)-3-[(2-methylfuran-3-yl)methyl]urea
CID 71937795
1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47237413
1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 55748072
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
N-[(2,4-dimethylphenyl)methyl]-2-hydroxyacetamide
CID 82125722
1-[(2,4-dimethylphenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110901359
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
N-[3-[(2,4-dimethylphenyl)methylcarbamoylamino]phenyl]benzamide
CID 55819926
1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 47375852
1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea
CID 103816632
1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338177
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
CID 55748105

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea (CID 52663906) is 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea is Cc1ccc(CNC(=O)Nc2c(C)cc(Br)cc2C)c(C)c1.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea?
The InChIKey is LGNKFTPMRFSDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-11-5-6-15(12(2)7-11)10-20-18(22)21-17-13(3)8-16(19)9-14(17)4/h5-9H,10H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea?
1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea has a molecular weight of 361.28 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea is sourced from PubChem (CID 52663906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).