N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

C25H31N3O6 — CID 55780980

About N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (PubChem CID 55780980) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.

Molecular Properties

• Compound Name: N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
• PubChem CID: 55780980
• Molecular Formula: C25H31N3O6
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.22
• IUPAC Name: N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
• SMILES: CCNC(=O)COc1ccc(CNC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)cc1OC
• InChI: InChI=1S/C25H31N3O6/c1-3-26-25(31)16-34-21-10-6-17(13-22(21)32-2)15-27-23(29)5-4-12-33-19-8-9-20-18(14-19)7-11-24(30)28-20/h6,8-10,13-14H,3-5,7,11-12,15-16H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)
• InChIKey: MWVYEANACZDRBP-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?

The IUPAC name of N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (CID 55780980) is N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.

What is the SMILES notation for N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?

The canonical SMILES for N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is CCNC(=O)COc1ccc(CNC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)cc1OC.

What is the InChIKey of N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?

The InChIKey is MWVYEANACZDRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-3-26-25(31)16-34-21-10-6-17(13-22(21)32-2)15-27-23(29)5-4-12-33-19-8-9-20-18(14-19)7-11-24(30)28-20/h6,8-10,13-14H,3-5,7,11-12,15-16H2,1-2H3,(H,26,31)(H,27,29)(H,28,30).

What are the key properties of N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?

N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide has a molecular weight of 469.54 g/mol, XLogP of 2.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is sourced from PubChem (CID 55780980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).