1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea

C19H21BrN2O — CID 108907152

IUPAC1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
SMILESO=C(N/C=C/c1cccc(Br)c1)NCCCCc1ccccc1
InChIInChI=1S/C19H21BrN2O/c20-18-11-6-10-17(15-18)12-14-22-19(23)21-13-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-12,14-15H,4-5,9,13H2,(H2,21,22,23)/b14-12+
InChIKeyOFUSNGDYCIJYIH-WYMLVPIESA-N
MW373.29 g/mol
LogP4.74
Rot. Bonds7

About 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea

1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea (PubChem CID 108907152) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
PubChem CID108907152
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
SMILESO=C(N/C=C/c1cccc(Br)c1)NCCCCc1ccccc1
InChIInChI=1S/C19H21BrN2O/c20-18-11-6-10-17(15-18)12-14-22-19(23)21-13-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-12,14-15H,4-5,9,13H2,(H2,21,22,23)/b14-12+
InChIKeyOFUSNGDYCIJYIH-WYMLVPIESA-N
XLogP4.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-phenylpropyl)urea
CID 108906032
1-[(E)-2-(2-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
CID 108905287
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(3-chlorophenyl)methyl]urea
CID 108907128
1-[2-(4-bromophenyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea
CID 108906770
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-bromophenyl)methyl]urea
CID 108907130
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(2-methylphenyl)methyl]urea
CID 108907123
1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea
CID 108906930
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108906861
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea
CID 108906578
1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea
CID 108916022
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid
CID 108906795
1-[(E)-2-phenylethenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 121264659

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea (CID 108907152) is 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea is O=C(N/C=C/c1cccc(Br)c1)NCCCCc1ccccc1.
What is the InChIKey of 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea?
The InChIKey is OFUSNGDYCIJYIH-WYMLVPIESA-N. The full InChI is InChI=1S/C19H21BrN2O/c20-18-11-6-10-17(15-18)12-14-22-19(23)21-13-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-12,14-15H,4-5,9,13H2,(H2,21,22,23)/b14-12+.
What are the key properties of 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea?
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea has a molecular weight of 373.29 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 108907152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).