[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C23H25N3O6 — CID 46649242

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)CCN2C(=O)C(C)Oc3ccccc32)c(C)c1
InChIInChI=1S/C23H25N3O6/c1-14-8-9-17(15(2)12-14)24-23(30)25-20(27)13-31-21(28)10-11-26-18-6-4-5-7-19(18)32-16(3)22(26)29/h4-9,12,16H,10-11,13H2,1-3H3,(H2,24,25,27,30)
InChIKeyFGLQCMMVGDZHBB-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.70
Rot. Bonds6

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46649242) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46649242
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)CCN2C(=O)C(C)Oc3ccccc32)c(C)c1
InChIInChI=1S/C23H25N3O6/c1-14-8-9-17(15(2)12-14)24-23(30)25-20(27)13-31-21(28)10-11-26-18-6-4-5-7-19(18)32-16(3)22(26)29/h4-9,12,16H,10-11,13H2,1-3H3,(H2,24,25,27,30)
InChIKeyFGLQCMMVGDZHBB-UHFFFAOYSA-N
XLogP2.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649269
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46650801
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649302
N-(4-chloro-2-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265149
N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 75871782
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648771
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649350
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351296
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444106
N-(2,4-dimethoxyphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265045

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46649242) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is Cc1ccc(NC(=O)NC(=O)COC(=O)CCN2C(=O)C(C)Oc3ccccc32)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is FGLQCMMVGDZHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-14-8-9-17(15(2)12-14)24-23(30)25-20(27)13-31-21(28)10-11-26-18-6-4-5-7-19(18)32-16(3)22(26)29/h4-9,12,16H,10-11,13H2,1-3H3,(H2,24,25,27,30).
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 439.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46649242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).