[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate

C22H22N2O4 — CID 7508186

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2cc(=O)c3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C22H22N2O4/c1-14-8-9-16(15(2)10-14)12-24(3)21(26)13-28-22(27)19-11-20(25)17-6-4-5-7-18(17)23-19/h4-11H,12-13H2,1-3H3,(H,23,25)
InChIKeyANOJHKHOLJQKJM-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.96
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7508186) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
PubChem CID7508186
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2cc(=O)c3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C22H22N2O4/c1-14-8-9-16(15(2)10-14)12-24(3)21(26)13-28-22(27)19-11-20(25)17-6-4-5-7-18(17)23-19/h4-11H,12-13H2,1-3H3,(H,23,25)
InChIKeyANOJHKHOLJQKJM-UHFFFAOYSA-N
XLogP2.96
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 8860058
[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-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7604312
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8870812
prop-2-enyl 4-oxo-1H-quinoline-2-carboxylate
CID 67639122
[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-[benzyl(methyl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2390297
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507078

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate (CID 7508186) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)c2cc(=O)c3ccccc3[nH]2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is ANOJHKHOLJQKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-8-9-16(15(2)10-14)12-24(3)21(26)13-28-22(27)19-11-20(25)17-6-4-5-7-18(17)23-19/h4-11H,12-13H2,1-3H3,(H,23,25).
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 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] 4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).