N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide

C23H44ClN3O7 — CID 126550925

About N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide

N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide (PubChem CID 126550925) has the molecular formula C23H44ClN3O7 and a molecular weight of 510.07 g/mol. Its IUPAC name is N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide.

Molecular Properties

• Compound Name: N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide
• PubChem CID: 126550925
• Molecular Formula: C23H44ClN3O7
• Molecular Weight: 510.07 g/mol
• Exact Mass: 509.29
• IUPAC Name: N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide
• SMILES: CCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCl
• InChI: InChI=1S/C23H44ClN3O7/c1-2-31-14-4-11-25-21(28)7-3-8-22(29)26-12-5-15-32-17-19-34-20-18-33-16-6-13-27-23(30)9-10-24/h2-20H2,1H3,(H,25,28)(H,26,29)(H,27,30)
• InChIKey: OJXIPWVLJNODQV-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.07
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide?

The IUPAC name of N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide (CID 126550925) is N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide.

What is the SMILES notation for N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide?

The canonical SMILES for N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide is CCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCl.

What is the InChIKey of N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide?

The InChIKey is OJXIPWVLJNODQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44ClN3O7/c1-2-31-14-4-11-25-21(28)7-3-8-22(29)26-12-5-15-32-17-19-34-20-18-33-16-6-13-27-23(30)9-10-24/h2-20H2,1H3,(H,25,28)(H,26,29)(H,27,30).

What are the key properties of N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide?

N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide has a molecular weight of 510.07 g/mol, XLogP of 1.39, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[2-[2-[3-(3-chloropropanoylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide is sourced from PubChem (CID 126550925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).