3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one

C26H28N2O2 — CID 54779649

IUPAC3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCC(C)CCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H28N2O2/c1-19(2)16-17-30-22-14-12-21(13-15-22)25-27-24-11-7-6-10-23(24)26(29)28(25)18-20-8-4-3-5-9-20/h3-15,19,25,27H,16-18H2,1-2H3
InChIKeyZRHSHKFEYJDPNL-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.88
Rot. Bonds7

About 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one

3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54779649) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID54779649
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCC(C)CCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H28N2O2/c1-19(2)16-17-30-22-14-12-21(13-15-22)25-27-24-11-7-6-10-23(24)26(29)28(25)18-20-8-4-3-5-9-20/h3-15,19,25,27H,16-18H2,1-2H3
InChIKeyZRHSHKFEYJDPNL-UHFFFAOYSA-N
XLogP5.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780093
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one
CID 58895109
2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006605
2-[4-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 54780086
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9006783
3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780096
2-[4-(2-methylpropoxy)phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 54778133
3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780305
3-(furan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780073
2-[4-(2-methoxyethoxy)phenyl]-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 54778826

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54779649) is 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one is CC(C)CCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is ZRHSHKFEYJDPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19(2)16-17-30-22-14-12-21(13-15-22)25-27-24-11-7-6-10-23(24)26(29)28(25)18-20-8-4-3-5-9-20/h3-15,19,25,27H,16-18H2,1-2H3.
What are the key properties of 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 400.52 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54779649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).