N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide

C30H31N3O4 — CID 16956226

About N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide

N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide (PubChem CID 16956226) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide
• PubChem CID: 16956226
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide
• SMILES: CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cc(C)cc(C)c3)c2=O)OCCO4)cc1
• InChI: InChI=1S/C30H31N3O4/c1-4-21-5-7-24(8-6-21)31-17-23-14-22-15-27-28(37-10-9-36-27)16-26(22)33(30(23)35)18-29(34)32-25-12-19(2)11-20(3)13-25/h5-8,11-16,31H,4,9-10,17-18H2,1-3H3,(H,32,34)
• InChIKey: WAOZJKBIVBKMAZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide (CID 16956226) is N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide is CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cc(C)cc(C)c3)c2=O)OCCO4)cc1.

What is the InChIKey of N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?

The InChIKey is WAOZJKBIVBKMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-4-21-5-7-24(8-6-21)31-17-23-14-22-15-27-28(37-10-9-36-27)16-26(22)33(30(23)35)18-29(34)32-25-12-19(2)11-20(3)13-25/h5-8,11-16,31H,4,9-10,17-18H2,1-3H3,(H,32,34).

What are the key properties of N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?

N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide has a molecular weight of 497.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide is sourced from PubChem (CID 16956226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).