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

C27H30N2O2 — CID 54779290

IUPAC3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one
SMILESCCCCCOc1ccccc1C1(C)Nc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H30N2O2/c1-3-4-12-19-31-25-18-11-9-16-23(25)27(2)28-24-17-10-8-15-22(24)26(30)29(27)20-21-13-6-5-7-14-21/h5-11,13-18,28H,3-4,12,19-20H2,1-2H3
InChIKeyUEZXTCBCOASYFG-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.20
Rot. Bonds8

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

3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one (PubChem CID 54779290) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one
PubChem CID54779290
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one
SMILESCCCCCOc1ccccc1C1(C)Nc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H30N2O2/c1-3-4-12-19-31-25-18-11-9-16-23(25)27(2)28-24-17-10-8-15-22(24)26(30)29(27)20-21-13-6-5-7-14-21/h5-11,13-18,28H,3-4,12,19-20H2,1-2H3
InChIKeyUEZXTCBCOASYFG-UHFFFAOYSA-N
XLogP6.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.20
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

2-(2-hexoxyphenyl)-2-methyl-3-propyl-1H-quinazolin-4-one
CID 54777791
2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
CID 54778829
2-(2-hexoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
CID 54778824
3-(3-methoxypropyl)-2-methyl-2-(2-propoxyphenyl)-1H-quinazolin-4-one
CID 54778619
2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
CID 54780843
3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one
CID 54780836
3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54780494
3-ethyl-2-(2-methoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778006
2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one
CID 54779009
3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779288
2-(2-ethoxyphenyl)-2,3-dimethyl-1H-quinazolin-4-one
CID 54778352
3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one
CID 54779287

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one?
The IUPAC name of 3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one (CID 54779290) is 3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one is CCCCCOc1ccccc1C1(C)Nc2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one?
The InChIKey is UEZXTCBCOASYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-3-4-12-19-31-25-18-11-9-16-23(25)27(2)28-24-17-10-8-15-22(24)26(30)29(27)20-21-13-6-5-7-14-21/h5-11,13-18,28H,3-4,12,19-20H2,1-2H3.
What are the key properties of 3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one?
3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one has a molecular weight of 414.55 g/mol, XLogP of 6.20, 8 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-(2-pentoxyphenyl)-1H-quinazolin-4-one is sourced from PubChem (CID 54779290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).