1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea

C36H38N4O3 — CID 4041070

About 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea

1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea (PubChem CID 4041070) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea
• PubChem CID: 4041070
• Molecular Formula: C36H38N4O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.29
• IUPAC Name: 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea
• SMILES: CCOc1ccc(NC(=O)N(CCc2ccccc2)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C36H38N4O3/c1-5-33(34-38-32-15-11-10-14-31(32)35(41)40(34)29-19-16-25(3)26(4)24-29)39(23-22-27-12-8-7-9-13-27)36(42)37-28-17-20-30(21-18-28)43-6-2/h7-21,24,33H,5-6,22-23H2,1-4H3,(H,37,42)
• InChIKey: FXGGHDYCSHUWNO-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea?

The IUPAC name of 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea (CID 4041070) is 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea.

What is the SMILES notation for 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea?

The canonical SMILES for 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea is CCOc1ccc(NC(=O)N(CCc2ccccc2)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)cc1.

What is the InChIKey of 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea?

The InChIKey is FXGGHDYCSHUWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-5-33(34-38-32-15-11-10-14-31(32)35(41)40(34)29-19-16-25(3)26(4)24-29)39(23-22-27-12-8-7-9-13-27)36(42)37-28-17-20-30(21-18-28)43-6-2/h7-21,24,33H,5-6,22-23H2,1-4H3,(H,37,42).

What are the key properties of 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea?

1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea has a molecular weight of 574.73 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 4041070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).