1-(4-bromophenyl)-3-(4-butylphenyl)urea

C17H19BrN2O — CID 108869207

IUPAC1-(4-bromophenyl)-3-(4-butylphenyl)urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrN2O/c1-2-3-4-13-5-9-15(10-6-13)19-17(21)20-16-11-7-14(18)8-12-16/h5-12H,2-4H2,1H3,(H2,19,20,21)
InChIKeyZMJXHJMFQUXUKM-UHFFFAOYSA-N
MW347.26 g/mol
LogP5.44
Rot. Bonds5

About 1-(4-bromophenyl)-3-(4-butylphenyl)urea

1-(4-bromophenyl)-3-(4-butylphenyl)urea (PubChem CID 108869207) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-butylphenyl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-butylphenyl)urea
PubChem CID108869207
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-(4-bromophenyl)-3-(4-butylphenyl)urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrN2O/c1-2-3-4-13-5-9-15(10-6-13)19-17(21)20-16-11-7-14(18)8-12-16/h5-12H,2-4H2,1H3,(H2,19,20,21)
InChIKeyZMJXHJMFQUXUKM-UHFFFAOYSA-N
XLogP5.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.26
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea
CID 11628084
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(4-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874274
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025
(2R)-2-(4-bromophenoxy)-N-(4-butylphenyl)propanamide
CID 94842128
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
1-(4-butylphenyl)-3-(2,4,5-trimethylphenyl)urea
CID 3705190
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
N'-(3-bromophenyl)-N-(4-butylphenyl)oxamide
CID 108502479
4-bromo-N-(4-butylphenyl)-2-fluorobenzamide
CID 43216193
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-butylphenyl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(4-butylphenyl)urea (CID 108869207) is 1-(4-bromophenyl)-3-(4-butylphenyl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-butylphenyl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-butylphenyl)urea is CCCCc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-butylphenyl)urea?
The InChIKey is ZMJXHJMFQUXUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-2-3-4-13-5-9-15(10-6-13)19-17(21)20-16-11-7-14(18)8-12-16/h5-12H,2-4H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromophenyl)-3-(4-butylphenyl)urea?
1-(4-bromophenyl)-3-(4-butylphenyl)urea has a molecular weight of 347.26 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-butylphenyl)urea is sourced from PubChem (CID 108869207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).