3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide

C24H38N4O6 — CID 146260560

About 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide

3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (PubChem CID 146260560) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
• PubChem CID: 146260560
• Molecular Formula: C24H38N4O6
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.28
• IUPAC Name: 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
• SMILES: CNCCNC(=O)c1cccc(OCC(N)OCCOCC(=O)NCCOCC#CC(C)C)c1
• InChI: InChI=1S/C24H38N4O6/c1-19(2)6-5-12-31-13-11-27-23(29)18-32-14-15-33-22(25)17-34-21-8-4-7-20(16-21)24(30)28-10-9-26-3/h4,7-8,16,19,22,26H,9-15,17-18,25H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: SSOHFKDHFAFMQR-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 133.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The IUPAC name of 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (CID 146260560) is 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

What is the SMILES notation for 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The canonical SMILES for 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is CNCCNC(=O)c1cccc(OCC(N)OCCOCC(=O)NCCOCC#CC(C)C)c1.

What is the InChIKey of 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The InChIKey is SSOHFKDHFAFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-19(2)6-5-12-31-13-11-27-23(29)18-32-14-15-33-22(25)17-34-21-8-4-7-20(16-21)24(30)28-10-9-26-3/h4,7-8,16,19,22,26H,9-15,17-18,25H2,1-3H3,(H,27,29)(H,28,30).

What are the key properties of 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 478.59 g/mol, XLogP of 0.12, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 146260560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).