2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide

C39H42Cl2FN5O3 — CID 11585727

About 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide

2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide (PubChem CID 11585727) has the molecular formula C39H42Cl2FN5O3 and a molecular weight of 718.70 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide
• PubChem CID: 11585727
• Molecular Formula: C39H42Cl2FN5O3
• Molecular Weight: 718.70 g/mol
• Exact Mass: 717.26
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide
• SMILES: CCOc1ccc(-n2c(C(CCN(C)Cc3ccc(F)cc3)N(CCN(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C39H42Cl2FN5O3/c1-5-50-31-17-15-30(16-18-31)47-38(43-35-9-7-6-8-32(35)39(47)49)36(20-21-45(4)26-27-10-13-29(42)14-11-27)46(23-22-44(2)3)37(48)25-28-12-19-33(40)34(41)24-28/h6-19,24,36H,5,20-23,25-26H2,1-4H3
• InChIKey: SFPLMIPKAFIJIW-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.70
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide?

The IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide (CID 11585727) is 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide?

The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide is CCOc1ccc(-n2c(C(CCN(C)Cc3ccc(F)cc3)N(CCN(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide?

The InChIKey is SFPLMIPKAFIJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2FN5O3/c1-5-50-31-17-15-30(16-18-31)47-38(43-35-9-7-6-8-32(35)39(47)49)36(20-21-45(4)26-27-10-13-29(42)14-11-27)46(23-22-44(2)3)37(48)25-28-12-19-33(40)34(41)24-28/h6-19,24,36H,5,20-23,25-26H2,1-4H3.

What are the key properties of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide?

2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide has a molecular weight of 718.70 g/mol, XLogP of 7.43, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide is sourced from PubChem (CID 11585727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).