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

C26H25NO4 — CID 8860058

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C26H25NO4/c1-18-13-14-21(19(2)15-18)16-27(3)24(28)17-31-26(30)23-12-8-7-11-22(23)25(29)20-9-5-4-6-10-20/h4-15H,16-17H2,1-3H3
InChIKeyNLKSDNPTWLRQLG-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.35
Rot. Bonds7

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

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 8860058) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
PubChem CID8860058
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C26H25NO4/c1-18-13-14-21(19(2)15-18)16-27(3)24(28)17-31-26(30)23-12-8-7-11-22(23)25(29)20-9-5-4-6-10-20/h4-15H,16-17H2,1-3H3
InChIKeyNLKSDNPTWLRQLG-UHFFFAOYSA-N
XLogP4.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7604312
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzamidoacetate
CID 7603617
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate
CID 18196850
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628990
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 46790237
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 8945248
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872312
[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
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8870812
2-(2-cyanophenoxy)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9227961

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate (CID 8860058) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is NLKSDNPTWLRQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18-13-14-21(19(2)15-18)16-27(3)24(28)17-31-26(30)23-12-8-7-11-22(23)25(29)20-9-5-4-6-10-20/h4-15H,16-17H2,1-3H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 415.49 g/mol, XLogP of 4.35, 7 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] 2-benzoylbenzoate is sourced from PubChem (CID 8860058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).