ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate

C17H17BrN2O3 — CID 46859887

IUPACethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H17BrN2O3/c1-3-23-16(21)12-4-6-13(7-5-12)19-17(22)20-14-8-9-15(18)11(2)10-14/h4-10H,3H2,1-2H3,(H2,19,20,22)
InChIKeyZVILAMIQPGNKAE-UHFFFAOYSA-N
MW377.24 g/mol
LogP4.58
Rot. Bonds4

About ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate

ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate (PubChem CID 46859887) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
PubChem CID46859887
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Nameethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H17BrN2O3/c1-3-23-16(21)12-4-6-13(7-5-12)19-17(22)20-14-8-9-15(18)11(2)10-14/h4-10H,3H2,1-2H3,(H2,19,20,22)
InChIKeyZVILAMIQPGNKAE-UHFFFAOYSA-N
XLogP4.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 4-[(4-chloro-3-methoxyphenyl)carbamoylamino]benzoate
CID 23881279
2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 143182996
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
ethyl 4-[(4-amino-3-methylbenzoyl)amino]benzoate
CID 28748768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate (CID 46859887) is ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate?
The InChIKey is ZVILAMIQPGNKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-3-23-16(21)12-4-6-13(7-5-12)19-17(22)20-14-8-9-15(18)11(2)10-14/h4-10H,3H2,1-2H3,(H2,19,20,22).
What are the key properties of ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate?
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate has a molecular weight of 377.24 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 46859887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).