3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea

C16H17BrN2O3 — CID 12893499

IUPAC3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrN2O3/c1-19(21-2)16(20)18-14-7-9-15(10-8-14)22-11-12-3-5-13(17)6-4-12/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyNWQJEIZKKADYLJ-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.05
Rot. Bonds5

About 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea

3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea (PubChem CID 12893499) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea
PubChem CID12893499
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrN2O3/c1-19(21-2)16(20)18-14-7-9-15(10-8-14)22-11-12-3-5-13(17)6-4-12/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyNWQJEIZKKADYLJ-UHFFFAOYSA-N
XLogP4.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-1-methyl-3-[4-[(3-methylphenyl)methoxy]phenyl]urea
CID 12893509
3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12953558
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
2-(4-bromophenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1343788
(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate
CID 102530857
1-methoxy-1-methyl-3-[4-(6-phenylhexoxy)phenyl]urea
CID 13424076
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126121541
3-[4-(2-cyclohexylethoxy)phenyl]-1-methoxy-1-methylurea
CID 23275933
2-(4-bromophenyl)-N-(4-ethoxyphenyl)acetamide
CID 2268503
N-(4-bromophenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719858
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
2-[4-[(4-bromophenoxy)methyl]phenyl]acetohydrazide
CID 105351408

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea (CID 12893499) is 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea is CON(C)C(=O)Nc1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea?
The InChIKey is NWQJEIZKKADYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-19(21-2)16(20)18-14-7-9-15(10-8-14)22-11-12-3-5-13(17)6-4-12/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea?
3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea has a molecular weight of 365.23 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 12893499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).