[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate

C24H27N3O4 — CID 135783007

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H27N3O4/c1-15(2)17-10-6-8-16(3)23(17)27-21(28)14-31-22(29)13-7-12-20-25-19-11-5-4-9-18(19)24(30)26-20/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,27,28)(H,25,26,30)
InChIKeyHJLLXNXPBWCVRK-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.86
Rot. Bonds8

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate (PubChem CID 135783007) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
PubChem CID135783007
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H27N3O4/c1-15(2)17-10-6-8-16(3)23(17)27-21(28)14-31-22(29)13-7-12-20-25-19-11-5-4-9-18(19)24(30)26-20/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,27,28)(H,25,26,30)
InChIKeyHJLLXNXPBWCVRK-UHFFFAOYSA-N
XLogP3.86
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate with MolForge

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831890
(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831766
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831902
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782984
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782918
2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137300073
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135525837
[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-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-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate (CID 135783007) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The InChIKey is HJLLXNXPBWCVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)17-10-6-8-16(3)23(17)27-21(28)14-31-22(29)13-7-12-20-25-19-11-5-4-9-18(19)24(30)26-20/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,27,28)(H,25,26,30).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate has a molecular weight of 421.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate is sourced from PubChem (CID 135783007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).