3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide

C22H32N6O5 — CID 155048686

About 3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide

3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (PubChem CID 155048686) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
• PubChem CID: 155048686
• Molecular Formula: C22H32N6O5
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.24
• IUPAC Name: 3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
• SMILES: CNCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#CC(C)C)c1
• InChI: InChI=1S/C22H32N6O5/c1-17(2)6-5-9-25-20(29)15-31-12-13-32-21(27-28-23)16-33-19-8-4-7-18(14-19)22(30)26-11-10-24-3/h4,7-8,14,17,21,24H,9-13,15-16H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: AACDJZOLRRQTNT-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 146.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The IUPAC name of 3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (CID 155048686) is 3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

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

The canonical SMILES for 3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is CNCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#CC(C)C)c1.

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

The InChIKey is AACDJZOLRRQTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5/c1-17(2)6-5-9-25-20(29)15-31-12-13-32-21(27-28-23)16-33-19-8-4-7-18(14-19)22(30)26-11-10-24-3/h4,7-8,14,17,21,24H,9-13,15-16H2,1-3H3,(H,25,29)(H,26,30).

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

3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 460.54 g/mol, XLogP of 1.46, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 155048686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).