3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide

C25H42N4O6 — CID 156841690

About 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide

3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 156841690) has the molecular formula C25H42N4O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
• PubChem CID: 156841690
• Molecular Formula: C25H42N4O6
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.31
• IUPAC Name: 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
• SMILES: CC/C=C/COCCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(C)C)c1
• InChI: InChI=1S/C25H42N4O6/c1-4-5-6-13-32-14-12-28-24(30)19-33-15-16-34-23(26)18-35-22-9-7-8-21(17-22)25(31)29-11-10-27-20(2)3/h5-9,17,20,23,27H,4,10-16,18-19,26H2,1-3H3,(H,28,30)(H,29,31)/b6-5+
• InChIKey: WJVVXKZADRGWEE-AATRIKPKSA-N
• XLogP: 1.21
• TPSA: 133.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	1.21
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide?

The IUPAC name of 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide (CID 156841690) is 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide.

What is the SMILES notation for 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide?

The canonical SMILES for 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide is CC/C=C/COCCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(C)C)c1.

What is the InChIKey of 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide?

The InChIKey is WJVVXKZADRGWEE-AATRIKPKSA-N. The full InChI is InChI=1S/C25H42N4O6/c1-4-5-6-13-32-14-12-28-24(30)19-33-15-16-34-23(26)18-35-22-9-7-8-21(17-22)25(31)29-11-10-27-20(2)3/h5-9,17,20,23,27H,4,10-16,18-19,26H2,1-3H3,(H,28,30)(H,29,31)/b6-5+.

What are the key properties of 3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide?

3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 494.63 g/mol, XLogP of 1.21, 20 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-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 156841690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).