1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane

C21H48F2N2O3 — CID 142364811

IUPAC1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane
SMILESCC.CC.CC.COCCN1CCN(CCCCOCC(F)(F)COC)CC1
InChIInChI=1S/C15H30F2N2O3.3C2H6/c1-20-12-10-19-8-6-18(7-9-19)5-3-4-11-22-14-15(16,17)13-21-2;3*1-2/h3-14H2,1-2H3;3*1-2H3
InChIKeyGGXRKQHLWIZMRG-UHFFFAOYSA-N
MW414.62 g/mol
LogP4.41
Rot. Bonds12

About 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane

1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane (PubChem CID 142364811) has the molecular formula C21H48F2N2O3 and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane.

Molecular Properties

Compound Name1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane
PubChem CID142364811
Molecular FormulaC21H48F2N2O3
Molecular Weight414.62 g/mol
Exact Mass414.36
IUPAC Name1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane
SMILESCC.CC.CC.COCCN1CCN(CCCCOCC(F)(F)COC)CC1
InChIInChI=1S/C15H30F2N2O3.3C2H6/c1-20-12-10-19-8-6-18(7-9-19)5-3-4-11-22-14-15(16,17)13-21-2;3*1-2/h3-14H2,1-2H3;3*1-2H3
InChIKeyGGXRKQHLWIZMRG-UHFFFAOYSA-N
XLogP4.41
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazin-1-yl]ethanol
CID 142367353
2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol
CID 142385812
ethane;1-[2-(4-methoxybutoxy)ethyl]piperidine
CID 142390245
2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane
CID 142386100
1,4-bis(2-methoxyethoxy)butane;1,4-bis(2-methoxyethyl)piperazine;1,4-dimethylpiperazine;1-(4-methoxybutyl)-4-methylpiperazine;1-[2-(2-methoxyethoxy)ethyl]-4-methylpiperazine;1-[3-(2-methoxyethoxy)propyl]-4-methylpiperazine;1-(2-methoxyethyl)-4-methylpiperazine;bis(1-(6-methoxyhexyl)-4-methylpiperazine);1-methoxy-5-(4-methoxybutoxy)pentane;1-methoxy-4-[2-(2-methoxyethoxy)ethoxy]butane;1-methoxy-7-(2-methoxyethoxy)heptane;1-methoxy-6-(3-methoxypropoxy)hexane;1-[2-(3-methoxypropoxy)ethyl]-4-methylpiperazine;1-(3-methoxypropyl)-4-methylpiperazine;1-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine
CID 158374038
1,4-bis(2-methoxyethyl)piperazine;1,4-dimethylpiperazine;1-(4-methoxybutyl)-4-methylpiperazine;1-[2-(2-methoxyethoxy)ethyl]-4-methylpiperazine;1-[3-(2-methoxyethoxy)propyl]-4-methylpiperazine;1-(2-methoxyethyl)-4-methylpiperazine;bis(1-(6-methoxyhexyl)-4-methylpiperazine);1-[2-(3-methoxypropoxy)ethyl]-4-methylpiperazine;1-(3-methoxypropyl)-4-methylpiperazine;1-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine;1-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine
CID 158627962
2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol
CID 142386101
N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine
CID 155215147
1-(2-bromoethyl)-4-(4-methoxybutyl)piperazine
CID 104649772
1-[4-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]butyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[4-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]butyl]-4-propan-2-ylpiperazine;N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine;methane
CID 161041483
3-[4-[2-(3-methoxypropoxy)ethyl]piperazin-1-yl]propan-1-amine
CID 103178059
1-[2-(3-methoxypropoxy)ethyl]piperidine
CID 134364578

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane?
The IUPAC name of 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane (CID 142364811) is 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane.
What is the SMILES notation for 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane?
The canonical SMILES for 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane is CC.CC.CC.COCCN1CCN(CCCCOCC(F)(F)COC)CC1.
What is the InChIKey of 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane?
The InChIKey is GGXRKQHLWIZMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F2N2O3.3C2H6/c1-20-12-10-19-8-6-18(7-9-19)5-3-4-11-22-14-15(16,17)13-21-2;3*1-2/h3-14H2,1-2H3;3*1-2H3.
What are the key properties of 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane?
1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane has a molecular weight of 414.62 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane is sourced from PubChem (CID 142364811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).