3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide

C31H35N3O5 — CID 42718474

About 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide

3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide (PubChem CID 42718474) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 42718474
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
• SMILES: COc1cc(C(=O)N(CC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc(OC)c1OC
• InChI: InChI=1S/C31H35N3O5/c1-19(2)18-33(30(35)22-16-26(37-5)28(39-7)27(17-22)38-6)21(4)29-32-25-14-9-8-13-24(25)31(36)34(29)23-12-10-11-20(3)15-23/h8-17,19,21H,18H2,1-7H3
• InChIKey: BDHFNIYCMHRWKX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide (CID 42718474) is 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide is COc1cc(C(=O)N(CC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is BDHFNIYCMHRWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-19(2)18-33(30(35)22-16-26(37-5)28(39-7)27(17-22)38-6)21(4)29-32-25-14-9-8-13-24(25)31(36)34(29)23-12-10-11-20(3)15-23/h8-17,19,21H,18H2,1-7H3.

What are the key properties of 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?

3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 529.64 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42718474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).