3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one

C28H32N2O2 — CID 54779288

IUPAC3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
SMILESCCCCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C28H32N2O2/c1-3-5-11-20-32-24-18-16-23(17-19-24)28(4-2)29-26-15-10-9-14-25(26)27(31)30(28)21-22-12-7-6-8-13-22/h6-10,12-19,29H,3-5,11,20-21H2,1-2H3
InChIKeySNXRMKODKCFLLB-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.59
Rot. Bonds9

About 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one

3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one (PubChem CID 54779288) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
PubChem CID54779288
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
SMILESCCCCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C28H32N2O2/c1-3-5-11-20-32-24-18-16-23(17-19-24)28(4-2)29-26-15-10-9-14-25(26)27(31)30(28)21-22-12-7-6-8-13-22/h6-10,12-19,29H,3-5,11,20-21H2,1-2H3
InChIKeySNXRMKODKCFLLB-UHFFFAOYSA-N
XLogP6.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-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

Related Compounds

3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one
CID 54779287
2-ethyl-2-[4-(2-phenylethoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one
CID 54780506
2-ethyl-2-(4-pentoxyphenyl)-3-propan-2-yl-1H-quinazolin-4-one
CID 54777925
3-butyl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one
CID 54778577
3-benzyl-2-butyl-2-phenyl-1H-quinazolin-4-one
CID 54779372
2-ethyl-3-(3-methoxypropyl)-2-[4-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one
CID 54780419
3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54780494
3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778476
2-ethyl-2-(4-prop-2-enoxyphenyl)-3-propyl-1H-quinazolin-4-one
CID 54780497
3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779290
3-(3-methoxypropyl)-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54778314
3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one
CID 54779256

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one?
The IUPAC name of 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one (CID 54779288) is 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one is CCCCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one?
The InChIKey is SNXRMKODKCFLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-3-5-11-20-32-24-18-16-23(17-19-24)28(4-2)29-26-15-10-9-14-25(26)27(31)30(28)21-22-12-7-6-8-13-22/h6-10,12-19,29H,3-5,11,20-21H2,1-2H3.
What are the key properties of 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one?
3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one has a molecular weight of 428.58 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one is sourced from PubChem (CID 54779288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).