3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one

C21H26N2O3 — CID 54778992

IUPAC3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCCC(C)N1C(=O)c2ccccc2NC1c1cccc(OCCOC)c1
InChIInChI=1S/C21H26N2O3/c1-4-15(2)23-20(22-19-11-6-5-10-18(19)21(23)24)16-8-7-9-17(14-16)26-13-12-25-3/h5-11,14-15,20,22H,4,12-13H2,1-3H3
InChIKeyWMEDVMDLRXJQJP-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.08
Rot. Bonds7

About 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one

3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54778992) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID54778992
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCCC(C)N1C(=O)c2ccccc2NC1c1cccc(OCCOC)c1
InChIInChI=1S/C21H26N2O3/c1-4-15(2)23-20(22-19-11-6-5-10-18(19)21(23)24)16-8-7-9-17(14-16)26-13-12-25-3/h5-11,14-15,20,22H,4,12-13H2,1-3H3
InChIKeyWMEDVMDLRXJQJP-UHFFFAOYSA-N
XLogP4.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54778992) is 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is CCC(C)N1C(=O)c2ccccc2NC1c1cccc(OCCOC)c1.
What is the InChIKey of 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is WMEDVMDLRXJQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-15(2)23-20(22-19-11-6-5-10-18(19)21(23)24)16-8-7-9-17(14-16)26-13-12-25-3/h5-11,14-15,20,22H,4,12-13H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 354.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54778992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).