diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride

C22H26ClN3O3 — CID 17482

IUPACdiethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride
SMILESCC[NH+](CC)CCOC(=O)c1ccccc1-n1c(C)nc2ccccc2c1=O.[Cl-]
InChIInChI=1S/C22H25N3O3.ClH/c1-4-24(5-2)14-15-28-22(27)18-11-7-9-13-20(18)25-16(3)23-19-12-8-6-10-17(19)21(25)26;/h6-13H,4-5,14-15H2,1-3H3;1H
InChIKeyQRTTWUJUUGHNBM-UHFFFAOYSA-N
MW415.92 g/mol
LogP-1.22
Rot. Bonds7

About diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride

diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride (PubChem CID 17482) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride
PubChem CID17482
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Namediethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride
SMILESCC[NH+](CC)CCOC(=O)c1ccccc1-n1c(C)nc2ccccc2c1=O.[Cl-]
InChIInChI=1S/C22H25N3O3.ClH/c1-4-24(5-2)14-15-28-22(27)18-11-7-9-13-20(18)25-16(3)23-19-12-8-6-10-17(19)21(25)26;/h6-13H,4-5,14-15H2,1-3H3;1H
InChIKeyQRTTWUJUUGHNBM-UHFFFAOYSA-N
XLogP-1.22
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride?
The IUPAC name of diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride (CID 17482) is diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride is CC[NH+](CC)CCOC(=O)c1ccccc1-n1c(C)nc2ccccc2c1=O.[Cl-].
What is the InChIKey of diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride?
The InChIKey is QRTTWUJUUGHNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.ClH/c1-4-24(5-2)14-15-28-22(27)18-11-7-9-13-20(18)25-16(3)23-19-12-8-6-10-17(19)21(25)26;/h6-13H,4-5,14-15H2,1-3H3;1H.
What are the key properties of diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride?
diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride has a molecular weight of 415.92 g/mol, XLogP of -1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride is sourced from PubChem (CID 17482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).