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

C17H17BrN2O — CID 108906930

IUPAC1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)N/C=C/c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O/c1-20(13-15-6-3-2-4-7-15)17(21)19-11-10-14-8-5-9-16(18)12-14/h2-12H,13H2,1H3,(H,19,21)/b11-10+
InChIKeyJPBYFEVPBNKANN-ZHACJKMWSA-N
MW345.24 g/mol
LogP4.26
Rot. Bonds4

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

1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea (PubChem CID 108906930) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea
PubChem CID108906930
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)N/C=C/c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O/c1-20(13-15-6-3-2-4-7-15)17(21)19-11-10-14-8-5-9-16(18)12-14/h2-12H,13H2,1H3,(H,19,21)/b11-10+
InChIKeyJPBYFEVPBNKANN-ZHACJKMWSA-N
XLogP4.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea
CID 108906945
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663085
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
CID 108907152
1-benzyl-1-ethyl-3-[(E)-2-phenylethenyl]urea
CID 108903240
1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea
CID 112971158
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-bromophenyl)methyl]urea
CID 108907130
1-benzyl-3-[(E)-2-(3-chlorophenyl)ethenyl]-1-(2-hydroxyethyl)urea
CID 108906596
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(2-methylphenyl)methyl]urea
CID 108907123
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(3-chlorophenyl)methyl]urea
CID 108907128
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108906861
1-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-1-methylurea
CID 60969760

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea (CID 108906930) is 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea is CN(Cc1ccccc1)C(=O)N/C=C/c1cccc(Br)c1.
What is the InChIKey of 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea?
The InChIKey is JPBYFEVPBNKANN-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-20(13-15-6-3-2-4-7-15)17(21)19-11-10-14-8-5-9-16(18)12-14/h2-12H,13H2,1H3,(H,19,21)/b11-10+.
What are the key properties of 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea?
1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea has a molecular weight of 345.24 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea is sourced from PubChem (CID 108906930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).