3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

C35H33Cl2N3O5 — CID 4667944

About 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (PubChem CID 4667944) has the molecular formula C35H33Cl2N3O5 and a molecular weight of 646.57 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
• PubChem CID: 4667944
• Molecular Formula: C35H33Cl2N3O5
• Molecular Weight: 646.57 g/mol
• Exact Mass: 645.18
• IUPAC Name: 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
• SMILES: CCOc1ccc(-n2c(C(C)N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C35H33Cl2N3O5/c1-5-45-26-14-12-25(13-15-26)40-33(38-30-9-7-6-8-27(30)35(40)42)22(2)39(34(41)24-11-16-28(36)29(37)21-24)19-18-23-10-17-31(43-3)32(20-23)44-4/h6-17,20-22H,5,18-19H2,1-4H3
• InChIKey: QSUFAFZHGWJZKH-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.57
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (CID 4667944) is 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is CCOc1ccc(-n2c(C(C)N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The InChIKey is QSUFAFZHGWJZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N3O5/c1-5-45-26-14-12-25(13-15-26)40-33(38-30-9-7-6-8-27(30)35(40)42)22(2)39(34(41)24-11-16-28(36)29(37)21-24)19-18-23-10-17-31(43-3)32(20-23)44-4/h6-17,20-22H,5,18-19H2,1-4H3.

What are the key properties of 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide has a molecular weight of 646.57 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is sourced from PubChem (CID 4667944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).