3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one

C21H23N3O2 — CID 118734896

IUPAC3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one
SMILESCN(C)CCCn1c(/C=C/c2cccc(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H23N3O2/c1-23(2)13-6-14-24-20(12-11-16-7-5-8-17(25)15-16)22-19-10-4-3-9-18(19)21(24)26/h3-5,7-12,15,25H,6,13-14H2,1-2H3/b12-11+
InChIKeyICPNBPOVUHWTFE-VAWYXSNFSA-N
MW349.43 g/mol
LogP3.22
Rot. Bonds6

About 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one

3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 118734896) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one
PubChem CID118734896
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one
SMILESCN(C)CCCn1c(/C=C/c2cccc(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H23N3O2/c1-23(2)13-6-14-24-20(12-11-16-7-5-8-17(25)15-16)22-19-10-4-3-9-18(19)21(24)26/h3-5,7-12,15,25H,6,13-14H2,1-2H3/b12-11+
InChIKeyICPNBPOVUHWTFE-VAWYXSNFSA-N
XLogP3.22
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one (CID 118734896) is 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one is CN(C)CCCn1c(/C=C/c2cccc(O)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is ICPNBPOVUHWTFE-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23(2)13-6-14-24-20(12-11-16-7-5-8-17(25)15-16)22-19-10-4-3-9-18(19)21(24)26/h3-5,7-12,15,25H,6,13-14H2,1-2H3/b12-11+.
What are the key properties of 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one?
3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 349.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 118734896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).