2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate

C18H35N3O4S2 — CID 176880565

IUPAC2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate
SMILESCCCC(=O)OCCSSCCOC(=O)CCNCCN1CCN(C)CC1
InChIInChI=1S/C18H35N3O4S2/c1-3-4-17(22)24-13-15-26-27-16-14-25-18(23)5-6-19-7-8-21-11-9-20(2)10-12-21/h19H,3-16H2,1-2H3
InChIKeyJIZZYEXPOZNPLO-UHFFFAOYSA-N
MW421.63 g/mol
LogP1.48
Rot. Bonds15

About 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate

2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate (PubChem CID 176880565) has the molecular formula C18H35N3O4S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate.

Molecular Properties

Compound Name2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate
PubChem CID176880565
Molecular FormulaC18H35N3O4S2
Molecular Weight421.63 g/mol
Exact Mass421.21
IUPAC Name2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate
SMILESCCCC(=O)OCCSSCCOC(=O)CCNCCN1CCN(C)CC1
InChIInChI=1S/C18H35N3O4S2/c1-3-4-17(22)24-13-15-26-27-16-14-25-18(23)5-6-19-7-8-21-11-9-20(2)10-12-21/h19H,3-16H2,1-2H3
InChIKeyJIZZYEXPOZNPLO-UHFFFAOYSA-N
XLogP1.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 46318531
nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 164548464
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
ethyl 3-(2-piperazin-1-ylethylamino)propanoate
CID 54544450
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
[(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 164548479
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-propoxypropan-1-amine
CID 82944415
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate
CID 118924385
propyl 3-[3-[(3-oxo-3-propoxypropyl)amino]propylamino]propanoate
CID 58040601
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate?
The IUPAC name of 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate (CID 176880565) is 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate.
What is the SMILES notation for 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate?
The canonical SMILES for 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate is CCCC(=O)OCCSSCCOC(=O)CCNCCN1CCN(C)CC1.
What is the InChIKey of 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate?
The InChIKey is JIZZYEXPOZNPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O4S2/c1-3-4-17(22)24-13-15-26-27-16-14-25-18(23)5-6-19-7-8-21-11-9-20(2)10-12-21/h19H,3-16H2,1-2H3.
What are the key properties of 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate?
2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate has a molecular weight of 421.63 g/mol, XLogP of 1.48, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(4-methylpiperazin-1-yl)ethylamino]propanoyloxy]ethyldisulfanyl]ethyl butanoate is sourced from PubChem (CID 176880565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).