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

C27H30N2O2 — CID 54779287

IUPAC3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one
SMILESCCCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H30N2O2/c1-3-5-19-31-23-17-15-22(16-18-23)27(4-2)28-25-14-10-9-13-24(25)26(30)29(27)20-21-11-7-6-8-12-21/h6-18,28H,3-5,19-20H2,1-2H3
InChIKeySYDIGYRIIKCPFZ-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.20
Rot. Bonds8

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

3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one (PubChem CID 54779287) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one
PubChem CID54779287
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one
SMILESCCCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H30N2O2/c1-3-5-19-31-23-17-15-22(16-18-23)27(4-2)28-25-14-10-9-13-24(25)26(30)29(27)20-21-11-7-6-8-12-21/h6-18,28H,3-5,19-20H2,1-2H3
InChIKeySYDIGYRIIKCPFZ-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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one?
The IUPAC name of 3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one (CID 54779287) is 3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one is CCCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one?
The InChIKey is SYDIGYRIIKCPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-3-5-19-31-23-17-15-22(16-18-23)27(4-2)28-25-14-10-9-13-24(25)26(30)29(27)20-21-11-7-6-8-12-21/h6-18,28H,3-5,19-20H2,1-2H3.
What are the key properties of 3-benzyl-2-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one?
3-benzyl-2-(4-butoxyphenyl)-2-ethyl-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-(4-butoxyphenyl)-2-ethyl-1H-quinazolin-4-one is sourced from PubChem (CID 54779287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).