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

C14H21BrN2O3 — CID 47447116

IUPAC3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea
SMILESCOCCCN(C)C(=O)Nc1c(C)cc(Br)cc1OC
InChIInChI=1S/C14H21BrN2O3/c1-10-8-11(15)9-12(20-4)13(10)16-14(18)17(2)6-5-7-19-3/h8-9H,5-7H2,1-4H3,(H,16,18)
InChIKeyQAPRJWVFEAISFV-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.27
Rot. Bonds6

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

3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea (PubChem CID 47447116) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea
PubChem CID47447116
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea
SMILESCOCCCN(C)C(=O)Nc1c(C)cc(Br)cc1OC
InChIInChI=1S/C14H21BrN2O3/c1-10-8-11(15)9-12(20-4)13(10)16-14(18)17(2)6-5-7-19-3/h8-9H,5-7H2,1-4H3,(H,16,18)
InChIKeyQAPRJWVFEAISFV-UHFFFAOYSA-N
XLogP3.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea?
The IUPAC name of 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea (CID 47447116) is 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea.
What is the SMILES notation for 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea?
The canonical SMILES for 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea is COCCCN(C)C(=O)Nc1c(C)cc(Br)cc1OC.
What is the InChIKey of 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea?
The InChIKey is QAPRJWVFEAISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-10-8-11(15)9-12(20-4)13(10)16-14(18)17(2)6-5-7-19-3/h8-9H,5-7H2,1-4H3,(H,16,18).
What are the key properties of 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea?
3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea has a molecular weight of 345.24 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxy-6-methylphenyl)-1-(3-methoxypropyl)-1-methylurea is sourced from PubChem (CID 47447116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).