[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C17H18BrNO4 — CID 8870812

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(Br)o2)c(C)c1
InChIInChI=1S/C17H18BrNO4/c1-11-4-5-13(12(2)8-11)9-19(3)16(20)10-22-17(21)14-6-7-15(18)23-14/h4-8H,9-10H2,1-3H3
InChIKeyCAHOPUPVJPMNQC-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.47
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 8870812) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID8870812
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(Br)o2)c(C)c1
InChIInChI=1S/C17H18BrNO4/c1-11-4-5-13(12(2)8-11)9-19(3)16(20)10-22-17(21)14-6-7-15(18)23-14/h4-8H,9-10H2,1-3H3
InChIKeyCAHOPUPVJPMNQC-UHFFFAOYSA-N
XLogP3.47
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate
CID 18196850
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 8860058
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872312
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 8945248
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzamidoacetate
CID 7603617
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628990
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2390481
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7604312
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7605061
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2589494
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7508186

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 8870812) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccc(Br)o2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is CAHOPUPVJPMNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-11-4-5-13(12(2)8-11)9-19(3)16(20)10-22-17(21)14-6-7-15(18)23-14/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 380.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 8870812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).