3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one

C20H22N2O2 — CID 2215934

IUPAC3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one
SMILESCc1cccc(C)c1OCCCCn1cnc2ccccc2c1=O
InChIInChI=1S/C20H22N2O2/c1-15-8-7-9-16(2)19(15)24-13-6-5-12-22-14-21-18-11-4-3-10-17(18)20(22)23/h3-4,7-11,14H,5-6,12-13H2,1-2H3
InChIKeyAPNJIJOQZQRLHE-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.87
Rot. Bonds6

About 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one

3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one (PubChem CID 2215934) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one
PubChem CID2215934
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one
SMILESCc1cccc(C)c1OCCCCn1cnc2ccccc2c1=O
InChIInChI=1S/C20H22N2O2/c1-15-8-7-9-16(2)19(15)24-13-6-5-12-22-14-21-18-11-4-3-10-17(18)20(22)23/h3-4,7-11,14H,5-6,12-13H2,1-2H3
InChIKeyAPNJIJOQZQRLHE-UHFFFAOYSA-N
XLogP3.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
CID 11809733
2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-3-propylquinazolin-4(3H)-one
CID 11502343
3-Methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11516386
2-Ethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11516387
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-3,8-dimethylquinazolin-4(3H)-one
CID 11524225
2-(4-(1-cyclopentylpiperidin-4-yloxy)phenyl)-3-methylquinazolin-4(3H)-one
CID 11567596
3-methyl-2-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)quinazolin-4(3H)-one
CID 11581337
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-3-methylquinazolin-4(3H)-one
CID 11618024
3-Benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11641036
3-Isopropyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11668594
5-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11675333
3-Ethyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11689687

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one?
The IUPAC name of 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one (CID 2215934) is 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one is Cc1cccc(C)c1OCCCCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one?
The InChIKey is APNJIJOQZQRLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-15-8-7-9-16(2)19(15)24-13-6-5-12-22-14-21-18-11-4-3-10-17(18)20(22)23/h3-4,7-11,14H,5-6,12-13H2,1-2H3.
What are the key properties of 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one?
3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one has a molecular weight of 322.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylphenoxy)butyl]quinazolin-4-one is sourced from PubChem (CID 2215934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).