N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide

C26H44N4O6 — CID 166714864

About N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide

N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide (PubChem CID 166714864) has the molecular formula C26H44N4O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide.

Molecular Properties

• Compound Name: N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide
• PubChem CID: 166714864
• Molecular Formula: C26H44N4O6
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.33
• IUPAC Name: N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide
• SMILES: CNCCOCCOCCOCCNCCC(=O)Nc1cccc(C=O)c1CN(C)C(C)CCC=O
• InChI: InChI=1S/C26H44N4O6/c1-22(6-5-13-31)30(3)20-24-23(21-32)7-4-8-25(24)29-26(33)9-10-28-12-15-35-17-19-36-18-16-34-14-11-27-2/h4,7-8,13,21-22,27-28H,5-6,9-12,14-20H2,1-3H3,(H,29,33)
• InChIKey: ZPDDDABBRCQPGV-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide?

The IUPAC name of N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide (CID 166714864) is N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide.

What is the SMILES notation for N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide?

The canonical SMILES for N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide is CNCCOCCOCCOCCNCCC(=O)Nc1cccc(C=O)c1CN(C)C(C)CCC=O.

What is the InChIKey of N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide?

The InChIKey is ZPDDDABBRCQPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O6/c1-22(6-5-13-31)30(3)20-24-23(21-32)7-4-8-25(24)29-26(33)9-10-28-12-15-35-17-19-36-18-16-34-14-11-27-2/h4,7-8,13,21-22,27-28H,5-6,9-12,14-20H2,1-3H3,(H,29,33).

What are the key properties of N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide?

N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide has a molecular weight of 508.66 g/mol, XLogP of 1.49, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide is sourced from PubChem (CID 166714864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).