3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one

C16H23N3O — CID 62562143

IUPAC3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one
SMILESCC(C)(C)CCNCCn1cnc2ccccc2c1=O
InChIInChI=1S/C16H23N3O/c1-16(2,3)8-9-17-10-11-19-12-18-14-7-5-4-6-13(14)15(19)20/h4-7,12,17H,8-11H2,1-3H3
InChIKeyDQEPJTUUSVHSNS-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one

3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one (PubChem CID 62562143) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one
PubChem CID62562143
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one
SMILESCC(C)(C)CCNCCn1cnc2ccccc2c1=O
InChIInChI=1S/C16H23N3O/c1-16(2,3)8-9-17-10-11-19-12-18-14-7-5-4-6-13(14)15(19)20/h4-7,12,17H,8-11H2,1-3H3
InChIKeyDQEPJTUUSVHSNS-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propylamino)ethyl]quinazolin-4-one
CID 54589512
3-[2-(butylamino)ethyl]quinazolin-4-one
CID 62562678
3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one
CID 62562144
3-[2-(4-methylanilino)ethyl]quinazolin-4-one
CID 5148313
3-propylquinazolin-4-one
CID 529124
3-[2-(pentan-3-ylamino)ethyl]quinazolin-4-one
CID 3026522
3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
3-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]quinazolin-4-one
CID 110185060
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-[2-(nonan-5-ylamino)ethyl]quinazolin-4-one
CID 3026481
3-[2-[1-(furan-2-yl)ethylamino]ethyl]quinazolin-4-one
CID 62563208
3-[2-(heptan-2-ylamino)ethyl]quinazolin-4-one
CID 62563376

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one (CID 62562143) is 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one is CC(C)(C)CCNCCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one?
The InChIKey is DQEPJTUUSVHSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(2,3)8-9-17-10-11-19-12-18-14-7-5-4-6-13(14)15(19)20/h4-7,12,17H,8-11H2,1-3H3.
What are the key properties of 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one?
3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one has a molecular weight of 273.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 62562143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).