1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea

C13H19BrN2O3 — CID 47069288

IUPAC1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1c(C)cc(Br)cc1OC
InChIInChI=1S/C13H19BrN2O3/c1-9-7-10(14)8-11(19-3)12(9)16-13(17)15-5-4-6-18-2/h7-8H,4-6H2,1-3H3,(H2,15,16,17)
InChIKeyXULIORYJCWZPLZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.92
Rot. Bonds6

About 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea

1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea (PubChem CID 47069288) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea
PubChem CID47069288
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1c(C)cc(Br)cc1OC
InChIInChI=1S/C13H19BrN2O3/c1-9-7-10(14)8-11(19-3)12(9)16-13(17)15-5-4-6-18-2/h7-8H,4-6H2,1-3H3,(H2,15,16,17)
InChIKeyXULIORYJCWZPLZ-UHFFFAOYSA-N
XLogP2.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea?
The IUPAC name of 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea (CID 47069288) is 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea is COCCCNC(=O)Nc1c(C)cc(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea?
The InChIKey is XULIORYJCWZPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-9-7-10(14)8-11(19-3)12(9)16-13(17)15-5-4-6-18-2/h7-8H,4-6H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea?
1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea has a molecular weight of 331.21 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxy-6-methylphenyl)-3-(3-methoxypropyl)urea is sourced from PubChem (CID 47069288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).