[2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C22H25N4O4+ — CID 135809335

IUPAC[2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCOCC[NH+](CC(=O)Nc1cccc(C(C)=O)c1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H24N4O4/c1-15(27)16-6-5-7-17(12-16)23-21(28)14-26(10-11-30-2)13-20-24-19-9-4-3-8-18(19)22(29)25-20/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,28)(H,24,25,29)/p+1
InChIKeyZMKLTJHVJXBIBS-UHFFFAOYSA-O
MW409.47 g/mol
LogP0.80
Rot. Bonds9

About [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135809335) has the molecular formula C22H25N4O4+ and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
PubChem CID135809335
Molecular FormulaC22H25N4O4+
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCOCC[NH+](CC(=O)Nc1cccc(C(C)=O)c1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H24N4O4/c1-15(27)16-6-5-7-17(12-16)23-21(28)14-26(10-11-30-2)13-20-24-19-9-4-3-8-18(19)22(29)25-20/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,28)(H,24,25,29)/p+1
InChIKeyZMKLTJHVJXBIBS-UHFFFAOYSA-O
XLogP0.80
TPSA105.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium with MolForge

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809349
2-methoxyethyl-[2-(2-methylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809357
[2-(2-methoxyanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809401
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809389
ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808785
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729544
2-methoxyethyl-[2-oxo-2-(2-phenylethylamino)ethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809409
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809295
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809325
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831848
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135538320
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808191

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135809335) is [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is COCC[NH+](CC(=O)Nc1cccc(C(C)=O)c1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The InChIKey is ZMKLTJHVJXBIBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O4/c1-15(27)16-6-5-7-17(12-16)23-21(28)14-26(10-11-30-2)13-20-24-19-9-4-3-8-18(19)22(29)25-20/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,28)(H,24,25,29)/p+1.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
[2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 409.47 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135809335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).