2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride

C23H28ClN3O3 — CID 122236751

IUPAC2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride
SMILESCCN(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
LogP3.92
Rot. Bonds7

About 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride

2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride (PubChem CID 122236751) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride
PubChem CID122236751
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride
SMILESCCN(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
XLogP3.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride (CID 122236751) is 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride is CCN(CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride?
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 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride?
2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoate;hydrochloride is sourced from PubChem (CID 122236751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).