N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide

C18H34N2O3S2 — CID 162478707

IUPACN-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
SMILESCCC(OCCOCC(=O)NCC#CC(C)C)SSCCNC(C)C
InChIInChI=1S/C18H34N2O3S2/c1-6-18(25-24-13-10-19-16(4)5)23-12-11-22-14-17(21)20-9-7-8-15(2)3/h15-16,18-19H,6,9-14H2,1-5H3,(H,20,21)
InChIKeyBZVAGNGAVCZOAL-UHFFFAOYSA-N
MW390.62 g/mol
LogP2.91
Rot. Bonds14

About N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide

N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide (PubChem CID 162478707) has the molecular formula C18H34N2O3S2 and a molecular weight of 390.62 g/mol. Its IUPAC name is N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide.

Molecular Properties

Compound NameN-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
PubChem CID162478707
Molecular FormulaC18H34N2O3S2
Molecular Weight390.62 g/mol
Exact Mass390.20
IUPAC NameN-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
SMILESCCC(OCCOCC(=O)NCC#CC(C)C)SSCCNC(C)C
InChIInChI=1S/C18H34N2O3S2/c1-6-18(25-24-13-10-19-16(4)5)23-12-11-22-14-17(21)20-9-7-8-15(2)3/h15-16,18-19H,6,9-14H2,1-5H3,(H,20,21)
InChIKeyBZVAGNGAVCZOAL-UHFFFAOYSA-N
XLogP2.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281743
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815
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
3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-pent-2-ynylpropanamide
CID 169266997
3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide
CID 167053736
4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine
CID 166830903
2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
CID 166562560
3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155242850
ethane;N-pent-2-ynyl-2-[2-(1-sulfidosulfanylethoxy)ethoxy]acetamide;uranium
CID 169267046
2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide
CID 166807172

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide?
The IUPAC name of N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide (CID 162478707) is N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide.
What is the SMILES notation for N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide?
The canonical SMILES for N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide is CCC(OCCOCC(=O)NCC#CC(C)C)SSCCNC(C)C.
What is the InChIKey of N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide?
The InChIKey is BZVAGNGAVCZOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3S2/c1-6-18(25-24-13-10-19-16(4)5)23-12-11-22-14-17(21)20-9-7-8-15(2)3/h15-16,18-19H,6,9-14H2,1-5H3,(H,20,21).
What are the key properties of N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide?
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide has a molecular weight of 390.62 g/mol, XLogP of 2.91, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide is sourced from PubChem (CID 162478707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).