1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea

C16H17BrN2O3 — CID 108866298

IUPAC1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H17BrN2O3/c1-21-14-8-7-13(9-15(14)22-2)19-16(20)18-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyFHCUOZFKDGWWJZ-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.79
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea

1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 108866298) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID108866298
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H17BrN2O3/c1-21-14-8-7-13(9-15(14)22-2)19-16(20)18-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyFHCUOZFKDGWWJZ-UHFFFAOYSA-N
XLogP3.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866786
1-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884279
2-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 2682877
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
2-[4-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]-N-methylacetamide
CID 38216970
1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896754
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
1-(5-bromo-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 60545784
1-(3-fluoro-4-methoxyphenyl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 51082657
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
1-[(4-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108899563

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea (CID 108866298) is 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is FHCUOZFKDGWWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-21-14-8-7-13(9-15(14)22-2)19-16(20)18-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea?
1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 365.23 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 108866298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).