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

C30H31N3O4 — CID 16832124

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

2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 16832124) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 16832124
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: 2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)NCc3ccc(C)cc3)c2=O)OCCO4)cc1
• InChI: InChI=1S/C30H31N3O4/c1-3-21-8-10-25(11-9-21)31-18-24-14-23-15-27-28(37-13-12-36-27)16-26(23)33(30(24)35)19-29(34)32-17-22-6-4-20(2)5-7-22/h4-11,14-16,31H,3,12-13,17-19H2,1-2H3,(H,32,34)
• InChIKey: WRZINTGSXWEARI-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 16832124) is 2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide is CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)NCc3ccc(C)cc3)c2=O)OCCO4)cc1.

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

The InChIKey is WRZINTGSXWEARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-3-21-8-10-25(11-9-21)31-18-24-14-23-15-27-28(37-13-12-36-27)16-26(23)33(30(24)35)19-29(34)32-17-22-6-4-20(2)5-7-22/h4-11,14-16,31H,3,12-13,17-19H2,1-2H3,(H,32,34).

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

2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 497.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 16832124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).