3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one

C25H34N2O2 — CID 54778476

IUPAC3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
SMILESCCCCCCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CCCC)cc1
InChIInChI=1S/C25H34N2O2/c1-4-6-8-11-19-29-21-16-14-20(15-17-21)25(3)26-23-13-10-9-12-22(23)24(28)27(25)18-7-5-2/h9-10,12-17,26H,4-8,11,18-19H2,1-3H3
InChIKeyHSADNGFJFTYNCM-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.19
Rot. Bonds10

About 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one

3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one (PubChem CID 54778476) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
PubChem CID54778476
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
SMILESCCCCCCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CCCC)cc1
InChIInChI=1S/C25H34N2O2/c1-4-6-8-11-19-29-21-16-14-20(15-17-21)25(3)26-23-13-10-9-12-22(23)24(28)27(25)18-7-5-2/h9-10,12-17,26H,4-8,11,18-19H2,1-3H3
InChIKeyHSADNGFJFTYNCM-UHFFFAOYSA-N
XLogP6.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropyl)-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54778314
2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779617
3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
CID 54780126
3-butyl-2-methyl-2-(4-methylphenyl)-1H-quinazolin-4-one
CID 54778482
3-butan-2-yl-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779182
2-(4-butoxyphenyl)-3-(furan-2-ylmethyl)-2-methyl-1H-quinazolin-4-one
CID 54779726
2-(2-hexoxyphenyl)-2-methyl-3-propyl-1H-quinazolin-4-one
CID 54777791
3-(3-methoxypropyl)-2-methyl-2-[4-(2-methylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54778341
3-butyl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one
CID 54778577
3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54780494
2-(4-hexoxyphenyl)-2-methyl-1,3-dihydroquinazolin-4-one
CID 54779345
2-(2-hexoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
CID 54778824

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one?
The IUPAC name of 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one (CID 54778476) is 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one.
What is the SMILES notation for 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one?
The canonical SMILES for 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one is CCCCCCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CCCC)cc1.
What is the InChIKey of 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one?
The InChIKey is HSADNGFJFTYNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-4-6-8-11-19-29-21-16-14-20(15-17-21)25(3)26-23-13-10-9-12-22(23)24(28)27(25)18-7-5-2/h9-10,12-17,26H,4-8,11,18-19H2,1-3H3.
What are the key properties of 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one?
3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one has a molecular weight of 394.56 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one is sourced from PubChem (CID 54778476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).