N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

C22H25BrN4O2 — CID 142677267

About N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (PubChem CID 142677267) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
• PubChem CID: 142677267
• Molecular Formula: C22H25BrN4O2
• Molecular Weight: 457.37 g/mol
• Exact Mass: 456.12
• IUPAC Name: N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
• SMILES: CCN(CC)CCC1COc2cc3ncnc(Nc4cccc(Br)c4)c3cc2O1
• InChI: InChI=1S/C22H25BrN4O2/c1-3-27(4-2)9-8-17-13-28-20-12-19-18(11-21(20)29-17)22(25-14-24-19)26-16-7-5-6-15(23)10-16/h5-7,10-12,14,17H,3-4,8-9,13H2,1-2H3,(H,24,25,26)
• InChIKey: LUUHDOLAWZHRGV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.37
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The IUPAC name of N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (CID 142677267) is N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

What is the SMILES notation for N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The canonical SMILES for N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is CCN(CC)CCC1COc2cc3ncnc(Nc4cccc(Br)c4)c3cc2O1.

What is the InChIKey of N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The InChIKey is LUUHDOLAWZHRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-3-27(4-2)9-8-17-13-28-20-12-19-18(11-21(20)29-17)22(25-14-24-19)26-16-7-5-6-15(23)10-16/h5-7,10-12,14,17H,3-4,8-9,13H2,1-2H3,(H,24,25,26).

What are the key properties of N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine has a molecular weight of 457.37 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 142677267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).