methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate

C18H17BrN2O3 — CID 108905256

IUPACmethyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)N/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C18H17BrN2O3/c1-24-17(22)15-8-6-13(7-9-15)12-21-18(23)20-11-10-14-4-2-3-5-16(14)19/h2-11H,12H2,1H3,(H2,20,21,23)/b11-10+
InChIKeyWIRCFDWMEBHUJS-ZHACJKMWSA-N
MW389.25 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate

methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate (PubChem CID 108905256) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate
PubChem CID108905256
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Namemethyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)N/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C18H17BrN2O3/c1-24-17(22)15-8-6-13(7-9-15)12-21-18(23)20-11-10-14-4-2-3-5-16(14)19/h2-11H,12H2,1H3,(H2,20,21,23)/b11-10+
InChIKeyWIRCFDWMEBHUJS-ZHACJKMWSA-N
XLogP3.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate with MolForge

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Related Compounds

1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea
CID 108905000
methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
CID 108910824
4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108904347
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
1-[(E)-2-(2-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
CID 108905287
1-[(4-fluorophenyl)methyl]-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903690
methyl 4-[[[(E)-2-methylbut-1-enyl]carbamoylamino]methyl]benzoate
CID 108914499
methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate
CID 107518096
1-[(4-methoxyphenyl)methyl]-3-[(E)-2-phenylethenyl]urea
CID 108903141
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938
methyl 4-[[(2-bromophenyl)sulfonylamino]methyl]benzoate
CID 55353323

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate (CID 108905256) is methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)N/C=C/c2ccccc2Br)cc1.
What is the InChIKey of methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate?
The InChIKey is WIRCFDWMEBHUJS-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-24-17(22)15-8-6-13(7-9-15)12-21-18(23)20-11-10-14-4-2-3-5-16(14)19/h2-11H,12H2,1H3,(H2,20,21,23)/b11-10+.
What are the key properties of methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate?
methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate has a molecular weight of 389.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate is sourced from PubChem (CID 108905256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).