1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea

C19H19BrN2O2 — CID 146309830

IUPAC1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(Br)cc3c2OCC=CC3C)cc1
InChIInChI=1S/C19H19BrN2O2/c1-12-5-7-15(8-6-12)21-19(23)22-17-11-14(20)10-16-13(2)4-3-9-24-18(16)17/h3-8,10-11,13H,9H2,1-2H3,(H2,21,22,23)
InChIKeyRHVZBMMWBXSPLU-UHFFFAOYSA-N
MW387.28 g/mol
LogP5.45
Rot. Bonds2

About 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea

1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea (PubChem CID 146309830) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea
PubChem CID146309830
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(Br)cc3c2OCC=CC3C)cc1
InChIInChI=1S/C19H19BrN2O2/c1-12-5-7-15(8-6-12)21-19(23)22-17-11-14(20)10-16-13(2)4-3-9-24-18(16)17/h3-8,10-11,13H,9H2,1-2H3,(H2,21,22,23)
InChIKeyRHVZBMMWBXSPLU-UHFFFAOYSA-N
XLogP5.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(2,5-dimethylphenyl)urea
CID 108869298
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
1-(4-bromo-2,5-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 19170100
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
1-(4-amino-2-bromophenyl)-3-(4-methylphenyl)urea
CID 43551396
methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
CID 1323538
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea
CID 4860693
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea (CID 146309830) is 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(Br)cc3c2OCC=CC3C)cc1.
What is the InChIKey of 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea?
The InChIKey is RHVZBMMWBXSPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-12-5-7-15(8-6-12)21-19(23)22-17-11-14(20)10-16-13(2)4-3-9-24-18(16)17/h3-8,10-11,13H,9H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea?
1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea has a molecular weight of 387.28 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 146309830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).