[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C21H19BrN2O5 — CID 40854630

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C21H19BrN2O5/c1-12-16-10-14(22)6-9-17(16)29-19(12)21(27)28-11-18(25)23-15-7-4-13(5-8-15)20(26)24(2)3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyMKUQKFSLBHUPAN-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.00
Rot. Bonds5

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 40854630) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID40854630
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C21H19BrN2O5/c1-12-16-10-14(22)6-9-17(16)29-19(12)21(27)28-11-18(25)23-15-7-4-13(5-8-15)20(26)24(2)3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyMKUQKFSLBHUPAN-UHFFFAOYSA-N
XLogP4.00
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2595674
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-(4-acetylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554531
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3458464
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3914686
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506325
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 40854630) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)oc2ccc(Br)cc12.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MKUQKFSLBHUPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-12-16-10-14(22)6-9-17(16)29-19(12)21(27)28-11-18(25)23-15-7-4-13(5-8-15)20(26)24(2)3/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 459.30 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40854630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).