1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea

C13H17BrN2O — CID 108910838

IUPAC1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
SMILESCC/C=C/NC(=O)NCCc1ccccc1Br
InChIInChI=1S/C13H17BrN2O/c1-2-3-9-15-13(17)16-10-8-11-6-4-5-7-12(11)14/h3-7,9H,2,8,10H2,1H3,(H2,15,16,17)/b9-3+
InChIKeyUABQBOCQQDAXDP-YCRREMRBSA-N
MW297.20 g/mol
LogP3.21
Rot. Bonds5

About 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea

1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea (PubChem CID 108910838) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
PubChem CID108910838
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
SMILESCC/C=C/NC(=O)NCCc1ccccc1Br
InChIInChI=1S/C13H17BrN2O/c1-2-3-9-15-13(17)16-10-8-11-6-4-5-7-12(11)14/h3-7,9H,2,8,10H2,1H3,(H2,15,16,17)/b9-3+
InChIKeyUABQBOCQQDAXDP-YCRREMRBSA-N
XLogP3.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(2-bromophenyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108911211
1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
CID 108914513
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108900661
1-[2-(2-bromophenyl)ethyl]-3-[4-(diethylamino)phenyl]urea
CID 108900589
N-[2-(2-bromophenyl)ethyl]-3-methylsulfanylpropanamide
CID 71935204
1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015
3-[2-(2-bromophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 49132868
1-[2-(2-bromophenyl)ethyl]-3-(4-chlorophenyl)urea
CID 108868699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea (CID 108910838) is 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea is CC/C=C/NC(=O)NCCc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea?
The InChIKey is UABQBOCQQDAXDP-YCRREMRBSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-3-9-15-13(17)16-10-8-11-6-4-5-7-12(11)14/h3-7,9H,2,8,10H2,1H3,(H2,15,16,17)/b9-3+.
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea?
1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea has a molecular weight of 297.20 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea is sourced from PubChem (CID 108910838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).