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

C14H19BrN2O — CID 108914513

IUPAC1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
SMILESCC/C(C)=C/NC(=O)NCCc1ccccc1Br
InChIInChI=1S/C14H19BrN2O/c1-3-11(2)10-17-14(18)16-9-8-12-6-4-5-7-13(12)15/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,18)/b11-10+
InChIKeyHHKTVVUTROETFH-ZHACJKMWSA-N
MW311.22 g/mol
LogP3.60
Rot. Bonds5

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

1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea (PubChem CID 108914513) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
PubChem CID108914513
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
SMILESCC/C(C)=C/NC(=O)NCCc1ccccc1Br
InChIInChI=1S/C14H19BrN2O/c1-3-11(2)10-17-14(18)16-9-8-12-6-4-5-7-13(12)15/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,18)/b11-10+
InChIKeyHHKTVVUTROETFH-ZHACJKMWSA-N
XLogP3.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(2-methoxyphenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
CID 108914510
1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
CID 108910838
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
1-[2-(2-bromophenyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108911211
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
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-(3-chloro-4-methylphenyl)urea
CID 108900450

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea (CID 108914513) is 1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea is CC/C(C)=C/NC(=O)NCCc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea?
The InChIKey is HHKTVVUTROETFH-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-3-11(2)10-17-14(18)16-9-8-12-6-4-5-7-13(12)15/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,18)/b11-10+.
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea?
1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea has a molecular weight of 311.22 g/mol, XLogP of 3.60, 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)-2-methylbut-1-enyl]urea is sourced from PubChem (CID 108914513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).