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

C23H28ClN3O3 — CID 18664

IUPACdiethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride
SMILESCC[NH+](CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1.[Cl-]
InChIInChI=1S/C23H27N3O3.ClH/c1-5-25(6-2)13-14-29-23(28)18-11-12-21(16(3)15-18)26-17(4)24-20-10-8-7-9-19(20)22(26)27;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyRXTSKKODWDYKED-UHFFFAOYSA-N
MW429.95 g/mol
LogP-0.91
Rot. Bonds7

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

diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride (PubChem CID 18664) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride
PubChem CID18664
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Namediethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride
SMILESCC[NH+](CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1.[Cl-]
InChIInChI=1S/C23H27N3O3.ClH/c1-5-25(6-2)13-14-29-23(28)18-11-12-21(16(3)15-18)26-17(4)24-20-10-8-7-9-19(20)22(26)27;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyRXTSKKODWDYKED-UHFFFAOYSA-N
XLogP-0.91
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride?
The IUPAC name of diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride (CID 18664) is diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride is CC[NH+](CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1.[Cl-].
What is the InChIKey of diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride?
The InChIKey is RXTSKKODWDYKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.ClH/c1-5-25(6-2)13-14-29-23(28)18-11-12-21(16(3)15-18)26-17(4)24-20-10-8-7-9-19(20)22(26)27;/h7-12,15H,5-6,13-14H2,1-4H3;1H.
What are the key properties of diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride?
diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride has a molecular weight of 429.95 g/mol, XLogP of -0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium chloride is sourced from PubChem (CID 18664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).