[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate

C21H21N3O5 — CID 135782984

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O5/c1-28-15-11-9-14(10-12-15)22-19(25)13-29-20(26)8-4-7-18-23-17-6-3-2-5-16(17)21(27)24-18/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyIKMUCDIVDPRPFU-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.44
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate

[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate (PubChem CID 135782984) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
PubChem CID135782984
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O5/c1-28-15-11-9-14(10-12-15)22-19(25)13-29-20(26)8-4-7-18-23-17-6-3-2-5-16(17)21(27)24-18/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyIKMUCDIVDPRPFU-UHFFFAOYSA-N
XLogP2.44
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782954
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135543298
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135817011
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782918
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135562074
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135783007
[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-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135738591
N-(4-methoxyphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135836433
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831902

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate (CID 135782984) is [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate is COc1ccc(NC(=O)COC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The InChIKey is IKMUCDIVDPRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-15-11-9-14(10-12-15)22-19(25)13-29-20(26)8-4-7-18-23-17-6-3-2-5-16(17)21(27)24-18/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,22,25)(H,23,24,27).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate has a molecular weight of 395.42 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate is sourced from PubChem (CID 135782984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).