3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide

C31H29BrN4O2 — CID 42721379

About 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide

3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide (PubChem CID 42721379) has the molecular formula C31H29BrN4O2 and a molecular weight of 569.50 g/mol. Its IUPAC name is 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
• PubChem CID: 42721379
• Molecular Formula: C31H29BrN4O2
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.15
• IUPAC Name: 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
• SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)N(CCN(C)C)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C31H29BrN4O2/c1-21(35(18-17-34(2)3)30(37)24-11-8-12-25(32)19-24)29-33-28-14-7-6-13-27(28)31(38)36(29)26-16-15-22-9-4-5-10-23(22)20-26/h4-16,19-21H,17-18H2,1-3H3
• InChIKey: MXDIMZIRNAIKTA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide?

The IUPAC name of 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide (CID 42721379) is 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide?

The canonical SMILES for 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide is CC(c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)N(CCN(C)C)C(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide?

The InChIKey is MXDIMZIRNAIKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O2/c1-21(35(18-17-34(2)3)30(37)24-11-8-12-25(32)19-24)29-33-28-14-7-6-13-27(28)31(38)36(29)26-16-15-22-9-4-5-10-23(22)20-26/h4-16,19-21H,17-18H2,1-3H3.

What are the key properties of 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide?

3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide has a molecular weight of 569.50 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 42721379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).