4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide

C22H38N2O7 — CID 175802436

IUPAC4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
SMILESNC(=O)CCCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1
InChIInChI=1S/C22H38N2O7/c23-21(25)9-6-11-27-13-15-29-17-18-30-16-14-28-12-10-24-22(26)19-31-20-7-4-2-1-3-5-8-20/h20H,1-4,6-7,9-19H2,(H2,23,25)(H,24,26)
InChIKeyNGRGKPHXGHGEFK-UHFFFAOYSA-N
MW442.55 g/mol
LogP0.79
Rot. Bonds19

About 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide

4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide (PubChem CID 175802436) has the molecular formula C22H38N2O7 and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
PubChem CID175802436
Molecular FormulaC22H38N2O7
Molecular Weight442.55 g/mol
Exact Mass442.27
IUPAC Name4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
SMILESNC(=O)CCCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1
InChIInChI=1S/C22H38N2O7/c23-21(25)9-6-11-27-13-15-29-17-18-30-16-14-28-12-10-24-22(26)19-31-20-7-4-2-1-3-5-8-20/h20H,1-4,6-7,9-19H2,(H2,23,25)(H,24,26)
InChIKeyNGRGKPHXGHGEFK-UHFFFAOYSA-N
XLogP0.79
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118121596
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 164777208
2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
CID 134575386
2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 171654167
N-[2-(3-amino-2-methylpropoxy)ethyl]-2-cyclooct-2-yn-1-yloxyacetamide
CID 174360325
2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 159935946
3-amino-N-(2-cyclooct-2-yn-1-yloxyethyl)propanamide
CID 156533282
3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid
CID 163880006
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid
CID 130277556
(4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 166997804
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid
CID 171745090

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide?
The IUPAC name of 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide (CID 175802436) is 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide.
What is the SMILES notation for 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide?
The canonical SMILES for 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide is NC(=O)CCCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1.
What is the InChIKey of 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide?
The InChIKey is NGRGKPHXGHGEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O7/c23-21(25)9-6-11-27-13-15-29-17-18-30-16-14-28-12-10-24-22(26)19-31-20-7-4-2-1-3-5-8-20/h20H,1-4,6-7,9-19H2,(H2,23,25)(H,24,26).
What are the key properties of 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide?
4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide has a molecular weight of 442.55 g/mol, XLogP of 0.79, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide is sourced from PubChem (CID 175802436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).