2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine

C46H92N4O12S — CID 161126144

IUPAC2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine
SMILESCCC(=O)OCCOC(C)(C)OCCOC(C)=O.CCCN1CCC(CCCC2CCN(C)CC2)CC1.CCCOC(C)(C)OCCNC.CNC(=O)OCCSCCOC(C)=O
InChIInChI=1S/C17H34N2.C12H22O6.C9H21NO2.C8H15NO4S/c1-3-11-19-14-9-17(10-15-19)6-4-5-16-7-12-18(2)13-8-16;1-5-11(14)16-7-9-18-12(3,4)17-8-6-15-10(2)13;1-5-7-11-9(2,3)12-8-6-10-4;1-7(10)12-3-5-14-6-4-13-8(11)9-2/h16-17H,3-15H2,1-2H3;5-9H2,1-4H3;10H,5-8H2,1-4H3;3-6H2,1-2H3,(H,9,11)
InChIKeyULOUPXVHGIBPJJ-UHFFFAOYSA-N
MW925.32 g/mol
LogP6.92
Rot. Bonds28

About 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine

2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine (PubChem CID 161126144) has the molecular formula C46H92N4O12S and a molecular weight of 925.32 g/mol. Its IUPAC name is 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine.

Molecular Properties

Compound Name2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine
PubChem CID161126144
Molecular FormulaC46H92N4O12S
Molecular Weight925.32 g/mol
Exact Mass924.64
IUPAC Name2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine
SMILESCCC(=O)OCCOC(C)(C)OCCOC(C)=O.CCCN1CCC(CCCC2CCN(C)CC2)CC1.CCCOC(C)(C)OCCNC.CNC(=O)OCCSCCOC(C)=O
InChIInChI=1S/C17H34N2.C12H22O6.C9H21NO2.C8H15NO4S/c1-3-11-19-14-9-17(10-15-19)6-4-5-16-7-12-18(2)13-8-16;1-5-11(14)16-7-9-18-12(3,4)17-8-6-15-10(2)13;1-5-7-11-9(2,3)12-8-6-10-4;1-7(10)12-3-5-14-6-4-13-8(11)9-2/h16-17H,3-15H2,1-2H3;5-9H2,1-4H3;10H,5-8H2,1-4H3;3-6H2,1-2H3,(H,9,11)
InChIKeyULOUPXVHGIBPJJ-UHFFFAOYSA-N
XLogP6.92
TPSA172.66 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.32
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine with MolForge

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Related Compounds

2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate
CID 66800465
2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 176880500
3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
CID 123904684
propyl 2-(1-methylpiperidin-4-yl)acetate
CID 58281270
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
methyl 2,2-dimethyl-4-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoate;hydrochloride
CID 120843527
3-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 114515725
ethyl 3-(1-propylpiperidin-4-yl)propanoate
CID 125041797
N-methyl-4-(1-methylpiperidin-4-yl)butan-1-amine
CID 83817392
butyl acetate;butyl propanoate
CID 146454532
hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine
CID 143945098
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine?
The IUPAC name of 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine (CID 161126144) is 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine.
What is the SMILES notation for 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine?
The canonical SMILES for 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine is CCC(=O)OCCOC(C)(C)OCCOC(C)=O.CCCN1CCC(CCCC2CCN(C)CC2)CC1.CCCOC(C)(C)OCCNC.CNC(=O)OCCSCCOC(C)=O.
What is the InChIKey of 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine?
The InChIKey is ULOUPXVHGIBPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2.C12H22O6.C9H21NO2.C8H15NO4S/c1-3-11-19-14-9-17(10-15-19)6-4-5-16-7-12-18(2)13-8-16;1-5-11(14)16-7-9-18-12(3,4)17-8-6-15-10(2)13;1-5-7-11-9(2,3)12-8-6-10-4;1-7(10)12-3-5-14-6-4-13-8(11)9-2/h16-17H,3-15H2,1-2H3;5-9H2,1-4H3;10H,5-8H2,1-4H3;3-6H2,1-2H3,(H,9,11).
What are the key properties of 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine?
2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine has a molecular weight of 925.32 g/mol, XLogP of 6.92, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxyethoxy)propan-2-yloxy]ethyl propanoate;2-[2-(methylcarbamoyloxy)ethylsulfanyl]ethyl acetate;N-methyl-2-(2-propoxypropan-2-yloxy)ethanamine;1-methyl-4-[3-(1-propylpiperidin-4-yl)propyl]piperidine is sourced from PubChem (CID 161126144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).