1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea

C17H18Br2N2O — CID 23199604

IUPAC1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)c1ccc(CBr)cc1)c1ccc(CBr)cc1
InChIInChI=1S/C17H18Br2N2O/c1-20(15-7-3-13(11-18)4-8-15)17(22)21(2)16-9-5-14(12-19)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyVPFOARZVEKLLRM-UHFFFAOYSA-N
MW426.15 g/mol
LogP5.17
Rot. Bonds4

About 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea

1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea (PubChem CID 23199604) has the molecular formula C17H18Br2N2O and a molecular weight of 426.15 g/mol. Its IUPAC name is 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea
PubChem CID23199604
Molecular FormulaC17H18Br2N2O
Molecular Weight426.15 g/mol
Exact Mass423.98
IUPAC Name1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)c1ccc(CBr)cc1)c1ccc(CBr)cc1
InChIInChI=1S/C17H18Br2N2O/c1-20(15-7-3-13(11-18)4-8-15)17(22)21(2)16-9-5-14(12-19)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyVPFOARZVEKLLRM-UHFFFAOYSA-N
XLogP5.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.15
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(4-iodophenyl)-1,3-dimethylurea
CID 101347516
N-[4-(bromomethyl)phenyl]-4-(dimethylamino)benzamide
CID 114310879
2-bromo-N-(4-ethylphenyl)-N,2-dimethylpropanamide
CID 114328563
2-bromo-N-(4-bromophenyl)-N-methylacetamide
CID 174990155
methyl-(4-propylphenyl)carbamic acid
CID 115170704
2-[4-[acetyl(methyl)amino]phenyl]acetic acid
CID 20670865
N-(4-ethylphenyl)-N-methyl-2-oxopropanamide
CID 115175422
1-ethyl-3-(4-hydroxyphenyl)-1,3-dimethylurea
CID 79159272
N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane
CID 142020380
4-(bromomethyl)-N-methyl-N-pentan-3-ylbenzamide
CID 102851011
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 107082142
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea?
The IUPAC name of 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea (CID 23199604) is 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea?
The canonical SMILES for 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea is CN(C(=O)N(C)c1ccc(CBr)cc1)c1ccc(CBr)cc1.
What is the InChIKey of 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea?
The InChIKey is VPFOARZVEKLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2O/c1-20(15-7-3-13(11-18)4-8-15)17(22)21(2)16-9-5-14(12-19)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea?
1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea has a molecular weight of 426.15 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 23199604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).