3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide

C26H40N6O6 — CID 159308381

About 3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide

3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 159308381) has the molecular formula C26H40N6O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
• PubChem CID: 159308381
• Molecular Formula: C26H40N6O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.30
• IUPAC Name: 3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
• SMILES: CC(C)C#CCOCCNC(=O)COCCOC(COc1cccc(C(=O)NCCNC(C)C)c1)N=[N+]=[N-]
• InChI: InChI=1S/C26H40N6O6/c1-20(2)7-6-13-35-14-12-29-24(33)18-36-15-16-37-25(31-32-27)19-38-23-9-5-8-22(17-23)26(34)30-11-10-28-21(3)4/h5,8-9,17,20-21,25,28H,10-16,18-19H2,1-4H3,(H,29,33)(H,30,34)
• InChIKey: LCFFLKYDCJIGGQ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 155.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide (CID 159308381) is 3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide.

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

The canonical SMILES for 3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide is CC(C)C#CCOCCNC(=O)COCCOC(COc1cccc(C(=O)NCCNC(C)C)c1)N=[N+]=[N-].

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

The InChIKey is LCFFLKYDCJIGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O6/c1-20(2)7-6-13-35-14-12-29-24(33)18-36-15-16-37-25(31-32-27)19-38-23-9-5-8-22(17-23)26(34)30-11-10-28-21(3)4/h5,8-9,17,20-21,25,28H,10-16,18-19H2,1-4H3,(H,29,33)(H,30,34).

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

3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 532.64 g/mol, XLogP of 2.26, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 159308381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).