4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

C26H27N3O4 — CID 11751175

IUPAC4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3NC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-3-4-17-33-21-15-11-19(12-16-21)25(30)28-29-24(18-9-13-20(32-2)14-10-18)27-23-8-6-5-7-22(23)26(29)31/h5-16,24,27H,3-4,17H2,1-2H3,(H,28,30)
InChIKeyXORVAHQXRDLSFT-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.79
Rot. Bonds8

About 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (PubChem CID 11751175) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
PubChem CID11751175
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3NC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-3-4-17-33-21-15-11-19(12-16-21)25(30)28-29-24(18-9-13-20(32-2)14-10-18)27-23-8-6-5-7-22(23)26(29)31/h5-16,24,27H,3-4,17H2,1-2H3,(H,28,30)
InChIKeyXORVAHQXRDLSFT-UHFFFAOYSA-N
XLogP4.79
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The IUPAC name of 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (CID 11751175) is 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is CCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3NC2c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The InChIKey is XORVAHQXRDLSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-4-17-33-21-15-11-19(12-16-21)25(30)28-29-24(18-9-13-20(32-2)14-10-18)27-23-8-6-5-7-22(23)26(29)31/h5-16,24,27H,3-4,17H2,1-2H3,(H,28,30).
What are the key properties of 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is sourced from PubChem (CID 11751175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).