3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea

C18H20BrClN2O2 — CID 54097189

IUPAC3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(OCCC(Br)c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H20BrClN2O2/c1-22(2)18(23)21-14-8-9-17(16(20)12-14)24-11-10-15(19)13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H,21,23)
InChIKeyMXYJQEMKXJBRJT-UHFFFAOYSA-N
MW411.73 g/mol
LogP5.34
Rot. Bonds6

About 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea

3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea (PubChem CID 54097189) has the molecular formula C18H20BrClN2O2 and a molecular weight of 411.73 g/mol. Its IUPAC name is 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea
PubChem CID54097189
Molecular FormulaC18H20BrClN2O2
Molecular Weight411.73 g/mol
Exact Mass410.04
IUPAC Name3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(OCCC(Br)c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H20BrClN2O2/c1-22(2)18(23)21-14-8-9-17(16(20)12-14)24-11-10-15(19)13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H,21,23)
InChIKeyMXYJQEMKXJBRJT-UHFFFAOYSA-N
XLogP5.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.73
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
CID 20566600
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
3-[3-chloro-4-(2-phenylethoxy)phenyl]-1,1-diethylurea
CID 12942091
3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea
CID 20566590
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
CID 62854145
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 86964025
2-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-phenylpropanamide
CID 119862026
3-[3-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enoxy]phenyl]-1,1-dimethylurea
CID 12760590
3-(3-chloro-4-methoxyphenyl)-1-ethyl-1-phenylurea
CID 108991522
4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496736
2-[2-(4-bromophenoxy)ethyl-methylamino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4969343

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea (CID 54097189) is 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(OCCC(Br)c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea?
The InChIKey is MXYJQEMKXJBRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O2/c1-22(2)18(23)21-14-8-9-17(16(20)12-14)24-11-10-15(19)13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea?
3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea has a molecular weight of 411.73 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea is sourced from PubChem (CID 54097189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).