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

C16H15BrN2O — CID 108905000

IUPAC1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea
SMILESO=C(N/C=C/c1ccccc1Br)NCc1ccccc1
InChIInChI=1S/C16H15BrN2O/c17-15-9-5-4-8-14(15)10-11-18-16(20)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,18,19,20)/b11-10+
InChIKeyYKHNEYBZNQNCHL-ZHACJKMWSA-N
MW331.21 g/mol
LogP3.92
Rot. Bonds4

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

1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea (PubChem CID 108905000) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea
PubChem CID108905000
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea
SMILESO=C(N/C=C/c1ccccc1Br)NCc1ccccc1
InChIInChI=1S/C16H15BrN2O/c17-15-9-5-4-8-14(15)10-11-18-16(20)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,18,19,20)/b11-10+
InChIKeyYKHNEYBZNQNCHL-ZHACJKMWSA-N
XLogP3.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate
CID 108905256
1-[(E)-2-(2-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
CID 108905287
1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]-1-ethylurea
CID 108905100
4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108904347
1-benzyl-3-[2-(furan-2-yl)ethenyl]urea
CID 4262431
1-[(E)-2-(2-bromophenyl)ethenyl]-3-pyrimidin-2-ylurea
CID 108905078
1-[(4-fluorophenyl)methyl]-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903690
1-[(E)-2-(2-chlorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]urea
CID 108904890
1-[(E)-2-(2-bromophenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108905244
1-[(E)-2-(2-methylphenyl)ethenyl]-3-(2-phenylethyl)urea
CID 108903493
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
1-[(4-bromophenyl)methyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905638

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea?
The IUPAC name of 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea (CID 108905000) is 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea.
What is the SMILES notation for 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea?
The canonical SMILES for 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea is O=C(N/C=C/c1ccccc1Br)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea?
The InChIKey is YKHNEYBZNQNCHL-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-15-9-5-4-8-14(15)10-11-18-16(20)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,18,19,20)/b11-10+.
What are the key properties of 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea?
1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea has a molecular weight of 331.21 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea is sourced from PubChem (CID 108905000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).