N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane

C22H46N2O4S2 — CID 169267105

IUPACN-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane
SMILESCC.CC.CC#CCNC(=O)CCOCCOCCOC(C)(C)SSCCNCC
InChIInChI=1S/C18H34N2O4S2.2C2H6/c1-5-7-9-20-17(21)8-11-22-12-13-23-14-15-24-18(3,4)26-25-16-10-19-6-2;2*1-2/h19H,6,8-16H2,1-4H3,(H,20,21);2*1-2H3
InChIKeyTXUZNIUXFQPIAQ-UHFFFAOYSA-N
MW466.75 g/mol
LogP4.35
Rot. Bonds17

About N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane

N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane (PubChem CID 169267105) has the molecular formula C22H46N2O4S2 and a molecular weight of 466.75 g/mol. Its IUPAC name is N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane.

Molecular Properties

Compound NameN-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane
PubChem CID169267105
Molecular FormulaC22H46N2O4S2
Molecular Weight466.75 g/mol
Exact Mass466.29
IUPAC NameN-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane
SMILESCC.CC.CC#CCNC(=O)CCOCCOCCOC(C)(C)SSCCNCC
InChIInChI=1S/C18H34N2O4S2.2C2H6/c1-5-7-9-20-17(21)8-11-22-12-13-23-14-15-24-18(3,4)26-25-16-10-19-6-2;2*1-2/h19H,6,8-16H2,1-4H3,(H,20,21);2*1-2H3
InChIKeyTXUZNIUXFQPIAQ-UHFFFAOYSA-N
XLogP4.35
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.75
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(ethylamino)ethoxy]-N-propylpropanamide
CID 171508192
3-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]-N-(2-methoxyethoxymethyl)propanamide
CID 177055745
N-[2-(ethylamino)ethyl]-3-(2-methoxyethoxy)propanamide
CID 119508820
N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281715
2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide
CID 166551910
N'-(4,4-dimethylpent-2-ynyl)-N-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]pentanediamide
CID 166497218
2-methyl-N-[[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propan-2-yldisulfanyl]methyl]propanamide;molecular hydrogen
CID 166551905
3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-pent-2-ynylpropanamide
CID 169266997
3-ethoxy-N-pent-3-ynylpropanamide
CID 115977143
4-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]butan-2-one
CID 137458388
N-ethyl-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 144855445
N-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethyl]propanamide
CID 147425516

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane?
The IUPAC name of N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane (CID 169267105) is N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane.
What is the SMILES notation for N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane?
The canonical SMILES for N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane is CC.CC.CC#CCNC(=O)CCOCCOCCOC(C)(C)SSCCNCC.
What is the InChIKey of N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane?
The InChIKey is TXUZNIUXFQPIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O4S2.2C2H6/c1-5-7-9-20-17(21)8-11-22-12-13-23-14-15-24-18(3,4)26-25-16-10-19-6-2;2*1-2/h19H,6,8-16H2,1-4H3,(H,20,21);2*1-2H3.
What are the key properties of N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane?
N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane has a molecular weight of 466.75 g/mol, XLogP of 4.35, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane is sourced from PubChem (CID 169267105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).