1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea

C16H17BrN2O2 — CID 108902269

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea
SMILESCc1cc(O)ccc1NC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-11-10-14(20)6-7-15(11)19-16(21)18-9-8-12-2-4-13(17)5-3-12/h2-7,10,20H,8-9H2,1H3,(H2,18,19,21)
InChIKeyCMZIOYVPEWFXNC-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.83
Rot. Bonds4

About 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea

1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea (PubChem CID 108902269) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea
PubChem CID108902269
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea
SMILESCc1cc(O)ccc1NC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-11-10-14(20)6-7-15(11)19-16(21)18-9-8-12-2-4-13(17)5-3-12/h2-7,10,20H,8-9H2,1H3,(H2,18,19,21)
InChIKeyCMZIOYVPEWFXNC-UHFFFAOYSA-N
XLogP3.83
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 52565167
1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108902455
1-[2-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)urea
CID 108894116
1-(4-hydroxy-2-methylphenyl)-3-(2-methoxyethyl)urea
CID 108890504
1-[2-(4-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108902232
1-[2-(4-bromophenyl)ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 108902358
1-(2,4-dimethylphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901898
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
1-(4-iodo-2-methylphenyl)-3-(2-phenylethyl)urea
CID 47186088
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
1-[2-(4-bromophenyl)ethyl]-3-(2,3-dichlorophenyl)urea
CID 108902238

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea (CID 108902269) is 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea is Cc1cc(O)ccc1NC(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea?
The InChIKey is CMZIOYVPEWFXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-10-14(20)6-7-15(11)19-16(21)18-9-8-12-2-4-13(17)5-3-12/h2-7,10,20H,8-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea?
1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea has a molecular weight of 349.23 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea is sourced from PubChem (CID 108902269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).