1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one

C19H36N2O3S2 — CID 153366133

IUPAC1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
SMILESCCC#CCOCCNCC(=O)CCCCOCSSCCNC(C)C
InChIInChI=1S/C19H36N2O3S2/c1-4-5-7-12-23-14-10-20-16-19(22)9-6-8-13-24-17-26-25-15-11-21-18(2)3/h18,20-21H,4,6,8-17H2,1-3H3
InChIKeyPGIDHFFLOKVYOD-UHFFFAOYSA-N
MW404.64 g/mol
LogP3.10
Rot. Bonds18

About 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one

1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one (PubChem CID 153366133) has the molecular formula C19H36N2O3S2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one.

Molecular Properties

Compound Name1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
PubChem CID153366133
Molecular FormulaC19H36N2O3S2
Molecular Weight404.64 g/mol
Exact Mass404.22
IUPAC Name1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
SMILESCCC#CCOCCNCC(=O)CCCCOCSSCCNC(C)C
InChIInChI=1S/C19H36N2O3S2/c1-4-5-7-12-23-14-10-20-16-19(22)9-6-8-13-24-17-26-25-15-11-21-18(2)3/h18,20-21H,4,6,8-17H2,1-3H3
InChIKeyPGIDHFFLOKVYOD-UHFFFAOYSA-N
XLogP3.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 53.10
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'}

Analyze 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one with MolForge

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Related Compounds

8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one
CID 139445208
6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153336667
5-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]-N-prop-2-enylpentanamide
CID 146499201
molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate
CID 169266897
1-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethylamino]butan-2-one
CID 176580900
1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
CID 155048814
CID 153336610
CID 153336610
2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione
CID 159457900
3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-pent-2-ynylpropanamide
CID 169266997
1,7-bis(propan-2-ylamino)heptan-2-one
CID 87627017
2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
1-(2-methoxyethylamino)tetradecan-2-one
CID 116591607

Frequently Asked Questions

What is the IUPAC name of 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one?
The IUPAC name of 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one (CID 153366133) is 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one.
What is the SMILES notation for 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one?
The canonical SMILES for 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one is CCC#CCOCCNCC(=O)CCCCOCSSCCNC(C)C.
What is the InChIKey of 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one?
The InChIKey is PGIDHFFLOKVYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O3S2/c1-4-5-7-12-23-14-10-20-16-19(22)9-6-8-13-24-17-26-25-15-11-21-18(2)3/h18,20-21H,4,6,8-17H2,1-3H3.
What are the key properties of 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one?
1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one has a molecular weight of 404.64 g/mol, XLogP of 3.10, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one is sourced from PubChem (CID 153366133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).