3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one

C20H28N2O3 — CID 141122386

IUPAC3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccccc2c(=O)n1CCCCC1COC(C)(C)OC1
InChIInChI=1S/C20H28N2O3/c1-4-18-21-17-11-6-5-10-16(17)19(23)22(18)12-8-7-9-15-13-24-20(2,3)25-14-15/h5-6,10-11,15H,4,7-9,12-14H2,1-3H3
InChIKeyWRLIASSQOQOKRQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.53
Rot. Bonds6

About 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one

3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one (PubChem CID 141122386) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one
PubChem CID141122386
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccccc2c(=O)n1CCCCC1COC(C)(C)OC1
InChIInChI=1S/C20H28N2O3/c1-4-18-21-17-11-6-5-10-16(17)19(23)22(18)12-8-7-9-15-13-24-20(2,3)25-14-15/h5-6,10-11,15H,4,7-9,12-14H2,1-3H3
InChIKeyWRLIASSQOQOKRQ-UHFFFAOYSA-N
XLogP3.53
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one with MolForge

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Related Compounds

2-ethyl-3-pentylquinazolin-4-one
CID 529110
3-(3-chloropropyl)-2-ethylquinazolin-4-one
CID 59723865
3-(2-ethyl-4-oxoquinazolin-3-yl)propyl propanoate
CID 59723876
3-(4-hydroxybutyl)-2-propylquinazolin-4-one
CID 59723833
2-benzyl-3-butylquinazolin-4-one
CID 12563436
3-(3-butyl-4-oxoquinazolin-2-yl)propanoic acid
CID 61394549
2-methyl-3-(3-piperidin-4-ylpropyl)quinazolin-4-one
CID 20717835
ethane;2-ethyl-3-methylquinazolin-4-one
CID 143999559
2-ethyl-3-prop-2-enylquinazolin-4-one
CID 154543894
2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one
CID 42715373
2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one
CID 92589259
N,N-dicyclohexyl-2-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 23967281

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one?
The IUPAC name of 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one (CID 141122386) is 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one.
What is the SMILES notation for 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one?
The canonical SMILES for 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one is CCc1nc2ccccc2c(=O)n1CCCCC1COC(C)(C)OC1.
What is the InChIKey of 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one?
The InChIKey is WRLIASSQOQOKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-18-21-17-11-6-5-10-16(17)19(23)22(18)12-8-7-9-15-13-24-20(2,3)25-14-15/h5-6,10-11,15H,4,7-9,12-14H2,1-3H3.
What are the key properties of 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one?
3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one has a molecular weight of 344.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one is sourced from PubChem (CID 141122386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).