3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

C23H31N3O4 — CID 659135

IUPAC3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3
InChIKeyHDTWBHIJSVWEBQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.62
Rot. Bonds9

About 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 659135) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID659135
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3
InChIKeyHDTWBHIJSVWEBQ-UHFFFAOYSA-N
XLogP3.62
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 659135) is 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one is CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is HDTWBHIJSVWEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3.
What are the key properties of 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 413.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 659135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).