[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C22H23N3O4 — CID 135831902

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C22H23N3O4/c1-13-10-14(2)21(15(3)11-13)25-19(26)12-29-20(27)9-8-18-23-17-7-5-4-6-16(17)22(28)24-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,25,26)(H,23,24,28)
InChIKeyQZJXNECXFLJXEI-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.96
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135831902) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135831902
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C22H23N3O4/c1-13-10-14(2)21(15(3)11-13)25-19(26)12-29-20(27)9-8-18-23-17-7-5-4-6-16(17)22(28)24-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,25,26)(H,23,24,28)
InChIKeyQZJXNECXFLJXEI-UHFFFAOYSA-N
XLogP2.96
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135525837
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831848
[2-(3-bromoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510202
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831890
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135783007
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135543298
(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135817011
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135797631
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135562080
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831892
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135452342

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135831902) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is Cc1cc(C)c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is QZJXNECXFLJXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-10-14(2)21(15(3)11-13)25-19(26)12-29-20(27)9-8-18-23-17-7-5-4-6-16(17)22(28)24-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,25,26)(H,23,24,28).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 393.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135831902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).