1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine

C59H116N2O2 — CID 171073903

IUPAC1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine
SMILESCCCCCCCCCCCC1OC(CC(NCCN2CCCCC2)C2CC(CCCCCCCCCC)C(CCCCCCCCCCC)O2)CC1CCCCCCCCCC
InChIInChI=1S/C59H116N2O2/c1-5-9-13-17-21-25-29-33-38-44-57-53(42-36-31-27-23-19-15-11-7-3)50-55(62-57)52-56(60-46-49-61-47-40-35-41-48-61)59-51-54(43-37-32-28-24-20-16-12-8-4)58(63-59)45-39-34-30-26-22-18-14-10-6-2/h53-60H,5-52H2,1-4H3
InChIKeyUDZHETDTOWTRQJ-UHFFFAOYSA-N
MW885.59 g/mol
LogP18.27
Rot. Bonds45

About 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine

1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine (PubChem CID 171073903) has the molecular formula C59H116N2O2 and a molecular weight of 885.59 g/mol. Its IUPAC name is 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine.

Molecular Properties

Compound Name1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine
PubChem CID171073903
Molecular FormulaC59H116N2O2
Molecular Weight885.59 g/mol
Exact Mass884.90
IUPAC Name1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine
SMILESCCCCCCCCCCCC1OC(CC(NCCN2CCCCC2)C2CC(CCCCCCCCCC)C(CCCCCCCCCCC)O2)CC1CCCCCCCCCC
InChIInChI=1S/C59H116N2O2/c1-5-9-13-17-21-25-29-33-38-44-57-53(42-36-31-27-23-19-15-11-7-3)50-55(62-57)52-56(60-46-49-61-47-40-35-41-48-61)59-51-54(43-37-32-28-24-20-16-12-8-4)58(63-59)45-39-34-30-26-22-18-14-10-6-2/h53-60H,5-52H2,1-4H3
InChIKeyUDZHETDTOWTRQJ-UHFFFAOYSA-N
XLogP18.27
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.59
LogP ≤ 518.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine
CID 134313806
N-methyl-2-[2-(3-methyloxolan-2-yl)pyrrolidin-1-yl]ethanamine
CID 135141577
(4R)-2-cyclopentyl-4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-3-amine
CID 138645656
2-cyclohexyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]piperidin-3-amine
CID 155150895
2-Ethyl-5-(methoxymethyl)pyrrolidine;methane;2-methoxyheptane;1-methoxyhexane;1-methoxy-2-methylhexane;4-methoxy-2-methyl-1-propylpyrrolidine;4-methoxy-1-propylpiperidine
CID 157969438
5-Morpholin-3-yl-2-(5-pyrrolidin-2-ylpyrrolidin-3-yl)morpholine
CID 166868563
N-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethyl]-1-(oxolan-2-yl)ethanamine
CID 62556029
1-(oxolan-2-yl)-N-[2-(4-propylpiperidin-1-yl)ethyl]ethanamine
CID 62559555
N'-methyl-N'-[(1-methylpiperidin-4-yl)methyl]-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
CID 63234237
3-Cyclohexyl-1-[1-(oxolan-2-yl)ethyl]piperazine
CID 64924461
5-Cyclohexyl-2-methyl-1-[1-(oxolan-2-yl)ethyl]piperazine
CID 64933476
5-(2-Methylpropyl)-1-[1-(oxolan-2-yl)ethyl]-2-propan-2-ylpiperazine
CID 64934445

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine?
The IUPAC name of 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine (CID 171073903) is 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine.
What is the SMILES notation for 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine?
The canonical SMILES for 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine is CCCCCCCCCCCC1OC(CC(NCCN2CCCCC2)C2CC(CCCCCCCCCC)C(CCCCCCCCCCC)O2)CC1CCCCCCCCCC.
What is the InChIKey of 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine?
The InChIKey is UDZHETDTOWTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H116N2O2/c1-5-9-13-17-21-25-29-33-38-44-57-53(42-36-31-27-23-19-15-11-7-3)50-55(62-57)52-56(60-46-49-61-47-40-35-41-48-61)59-51-54(43-37-32-28-24-20-16-12-8-4)58(63-59)45-39-34-30-26-22-18-14-10-6-2/h53-60H,5-52H2,1-4H3.
What are the key properties of 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine?
1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine has a molecular weight of 885.59 g/mol, XLogP of 18.27, 45 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-decyl-5-undecyloxolan-2-yl)-N-(2-piperidin-1-ylethyl)ethanamine is sourced from PubChem (CID 171073903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).