[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

C27H27N3O4 — CID 23876555

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 23876555) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
• PubChem CID: 23876555
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
• SMILES: CCN(c1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1)C(C)C
• InChI: InChI=1S/C27H27N3O4/c1-4-30(18(2)3)20-13-11-19(12-14-20)28-26(31)17-34-27(32)22-16-24(25-10-7-15-33-25)29-23-9-6-5-8-21(22)23/h5-16,18H,4,17H2,1-3H3,(H,28,31)
• InChIKey: GNYGQCFJKWXNFL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?

The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (CID 23876555) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?

The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is CCN(c1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1)C(C)C.

What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?

The InChIKey is GNYGQCFJKWXNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-30(18(2)3)20-13-11-19(12-14-20)28-26(31)17-34-27(32)22-16-24(25-10-7-15-33-25)29-23-9-6-5-8-21(22)23/h5-16,18H,4,17H2,1-3H3,(H,28,31).

What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 23876555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).