1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea

C17H17BrN2O4 — CID 112975219

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
SMILESCc1cc(NC(=O)NCCOc2ccc3c(c2)OCO3)ccc1Br
InChIInChI=1S/C17H17BrN2O4/c1-11-8-12(2-4-14(11)18)20-17(21)19-6-7-22-13-3-5-15-16(9-13)24-10-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,19,20,21)
InChIKeyQQPHNBTVETYKER-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.69
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea (PubChem CID 112975219) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
PubChem CID112975219
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
SMILESCc1cc(NC(=O)NCCOc2ccc3c(c2)OCO3)ccc1Br
InChIInChI=1S/C17H17BrN2O4/c1-11-8-12(2-4-14(11)18)20-17(21)19-6-7-22-13-3-5-15-16(9-13)24-10-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,19,20,21)
InChIKeyQQPHNBTVETYKER-UHFFFAOYSA-N
XLogP3.69
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974037
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
CID 112975182
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 112975159
1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112975181
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972484
1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975914
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,6-dichlorophenyl)urea
CID 112975228
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 112972923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea (CID 112975219) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea is Cc1cc(NC(=O)NCCOc2ccc3c(c2)OCO3)ccc1Br.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea?
The InChIKey is QQPHNBTVETYKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-11-8-12(2-4-14(11)18)20-17(21)19-6-7-22-13-3-5-15-16(9-13)24-10-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea has a molecular weight of 393.24 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea is sourced from PubChem (CID 112975219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).