1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

C16H15BrN2O3 — CID 110372026

IUPAC1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc3c(c2)OCCO3)ccc1Br
InChIInChI=1S/C16H15BrN2O3/c1-10-8-11(2-4-13(10)17)18-16(20)19-12-3-5-14-15(9-12)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3,(H2,18,19,20)
InChIKeyINEJQEXEGFVZLX-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.17
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 110372026) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
PubChem CID110372026
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc3c(c2)OCCO3)ccc1Br
InChIInChI=1S/C16H15BrN2O3/c1-10-8-11(2-4-13(10)17)18-16(20)19-12-3-5-14-15(9-12)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3,(H2,18,19,20)
InChIKeyINEJQEXEGFVZLX-UHFFFAOYSA-N
XLogP4.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
CID 112975219
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 61095483
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991650
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,6-dimethylphenyl)oxamide
CID 45000357
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 110372026) is 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is Cc1cc(NC(=O)Nc2ccc3c(c2)OCCO3)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The InChIKey is INEJQEXEGFVZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10-8-11(2-4-13(10)17)18-16(20)19-12-3-5-14-15(9-12)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 363.21 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 110372026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).