[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate

C19H20BrNO3 — CID 18196850

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H20BrNO3/c1-13-4-5-16(14(2)10-13)11-21(3)18(22)12-24-19(23)15-6-8-17(20)9-7-15/h4-10H,11-12H2,1-3H3
InChIKeyYBKYVNPSEYDLKS-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.88
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 18196850) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate
PubChem CID18196850
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H20BrNO3/c1-13-4-5-16(14(2)10-13)11-21(3)18(22)12-24-19(23)15-6-8-17(20)9-7-15/h4-10H,11-12H2,1-3H3
InChIKeyYBKYVNPSEYDLKS-UHFFFAOYSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628990
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8870812
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 8860058
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7630591
[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] 3-methoxynaphthalene-2-carboxylate
CID 7604312
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7605061
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzamidoacetate
CID 7603617
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7508186
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870166

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate (CID 18196850) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is YBKYVNPSEYDLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-13-4-5-16(14(2)10-13)11-21(3)18(22)12-24-19(23)15-6-8-17(20)9-7-15/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 390.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 18196850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).