2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate

C29H37N3O4 — CID 174336916

About 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate

2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate (PubChem CID 174336916) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate
• PubChem CID: 174336916
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate
• SMILES: C=C(Nc1ccc(OCC)cc1)N(CCOC(=O)C(C)(C)C)Cc1cc2cc(C)cc(C)c2[nH]c1=O
• InChI: InChI=1S/C29H37N3O4/c1-8-35-25-11-9-24(10-12-25)30-21(4)32(13-14-36-28(34)29(5,6)7)18-23-17-22-16-19(2)15-20(3)26(22)31-27(23)33/h9-12,15-17,30H,4,8,13-14,18H2,1-3,5-7H3,(H,31,33)
• InChIKey: KKKHHHFBBSZRPQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate (CID 174336916) is 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate is C=C(Nc1ccc(OCC)cc1)N(CCOC(=O)C(C)(C)C)Cc1cc2cc(C)cc(C)c2[nH]c1=O.

What is the InChIKey of 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate?

The InChIKey is KKKHHHFBBSZRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-8-35-25-11-9-24(10-12-25)30-21(4)32(13-14-36-28(34)29(5,6)7)18-23-17-22-16-19(2)15-20(3)26(22)31-27(23)33/h9-12,15-17,30H,4,8,13-14,18H2,1-3,5-7H3,(H,31,33).

What are the key properties of 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate?

2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate has a molecular weight of 491.63 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174336916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).