3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one

C27H30N2O2 — CID 54779256

IUPAC3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one
SMILESCC(C)CCOc1ccc(C2(C)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H30N2O2/c1-20(2)17-18-31-23-15-13-22(14-16-23)27(3)28-25-12-8-7-11-24(25)26(30)29(27)19-21-9-5-4-6-10-21/h4-16,20,28H,17-19H2,1-3H3
InChIKeyCHBUFTCGSFHDCT-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.05
Rot. Bonds7

About 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one

3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one (PubChem CID 54779256) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one
PubChem CID54779256
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one
SMILESCC(C)CCOc1ccc(C2(C)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H30N2O2/c1-20(2)17-18-31-23-15-13-22(14-16-23)27(3)28-25-12-8-7-11-24(25)26(30)29(27)19-21-9-5-4-6-10-21/h4-16,20,28H,17-19H2,1-3H3
InChIKeyCHBUFTCGSFHDCT-UHFFFAOYSA-N
XLogP6.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54780494
2-[4-[(2R)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxo-1H-quinazolin-2-yl]phenoxy]acetic acid
CID 2094101
2-[4-[2-methyl-3-[(4-methylphenyl)methyl]-4-oxo-1H-quinazolin-2-yl]phenoxy]acetic acid
CID 3978371
3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one
CID 54779287
2-methyl-3-(2-phenylethyl)-2-(4-phenylmethoxyphenyl)-1H-quinazolin-4-one
CID 54780145
3-(3-methoxypropyl)-2-methyl-2-[4-(2-methylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54778341
3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779288
3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54779649
2-(4-butoxyphenyl)-3-(furan-2-ylmethyl)-2-methyl-1H-quinazolin-4-one
CID 54779726
3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778476
2-[4-(2-ethoxyethoxy)phenyl]-2-methyl-3-propan-2-yl-1H-quinazolin-4-one
CID 54777554
3-butan-2-yl-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779182

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one (CID 54779256) is 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one is CC(C)CCOc1ccc(C2(C)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one?
The InChIKey is CHBUFTCGSFHDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-20(2)17-18-31-23-15-13-22(14-16-23)27(3)28-25-12-8-7-11-24(25)26(30)29(27)19-21-9-5-4-6-10-21/h4-16,20,28H,17-19H2,1-3H3.
What are the key properties of 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one?
3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one has a molecular weight of 414.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-2-[4-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 54779256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).