3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide

C19H28N4O5 — CID 153336620

About 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide

3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide (PubChem CID 153336620) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
• PubChem CID: 153336620
• Molecular Formula: C19H28N4O5
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.21
• IUPAC Name: 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
• SMILES: CC#CCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCN)c1
• InChI: InChI=1S/C19H28N4O5/c1-2-3-8-22-18(24)14-26-10-11-27-17(21)13-28-16-6-4-5-15(12-16)19(25)23-9-7-20/h4-6,12,17H,7-11,13-14,20-21H2,1H3,(H,22,24)(H,23,25)
• InChIKey: IHFMEGQLJNRDDN-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 137.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide?

The IUPAC name of 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide (CID 153336620) is 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide.

What is the SMILES notation for 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide?

The canonical SMILES for 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide is CC#CCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCN)c1.

What is the InChIKey of 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide?

The InChIKey is IHFMEGQLJNRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-2-3-8-22-18(24)14-26-10-11-27-17(21)13-28-16-6-4-5-15(12-16)19(25)23-9-7-20/h4-6,12,17H,7-11,13-14,20-21H2,1H3,(H,22,24)(H,23,25).

What are the key properties of 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide?

3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide has a molecular weight of 392.46 g/mol, XLogP of -0.79, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide is sourced from PubChem (CID 153336620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).