N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine

C19H39F2N3O2 — CID 155215147

IUPACN-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine
SMILESCCNCC(F)(F)COCCCCN1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C19H39F2N3O2/c1-5-22-16-19(20,21)17-25-14-7-6-8-23-9-11-24(12-10-23)13-15-26-18(2,3)4/h22H,5-17H2,1-4H3
InChIKeyDIXQIFQVSMELCG-UHFFFAOYSA-N
MW379.54 g/mol
LogP2.46
Rot. Bonds13

About N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine

N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine (PubChem CID 155215147) has the molecular formula C19H39F2N3O2 and a molecular weight of 379.54 g/mol. Its IUPAC name is N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine
PubChem CID155215147
Molecular FormulaC19H39F2N3O2
Molecular Weight379.54 g/mol
Exact Mass379.30
IUPAC NameN-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine
SMILESCCNCC(F)(F)COCCCCN1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C19H39F2N3O2/c1-5-22-16-19(20,21)17-25-14-7-6-8-23-9-11-24(12-10-23)13-15-26-18(2,3)4/h22H,5-17H2,1-4H3
InChIKeyDIXQIFQVSMELCG-UHFFFAOYSA-N
XLogP2.46
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol
CID 142386101
2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane
CID 142386100
1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane
CID 142364811
1-(4,4-dimethylpentyl)-4-[5-[(2-methylpropan-2-yl)oxy]pentyl]piperazine
CID 134488975
2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol
CID 142385812
2-[4-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazin-1-yl]ethanol
CID 142367353
1-[4-[(2-methylpropan-2-yl)oxy]butyl]pyrrolidine
CID 89027797
2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine
CID 146332058
1-ethyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]piperazine
CID 171447106
1-tert-butyl-4-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]piperazine
CID 135167668
1-tert-butyl-4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine
CID 171446821

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine?
The IUPAC name of N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine (CID 155215147) is N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine.
What is the SMILES notation for N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine?
The canonical SMILES for N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine is CCNCC(F)(F)COCCCCN1CCN(CCOC(C)(C)C)CC1.
What is the InChIKey of N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine?
The InChIKey is DIXQIFQVSMELCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39F2N3O2/c1-5-22-16-19(20,21)17-25-14-7-6-8-23-9-11-24(12-10-23)13-15-26-18(2,3)4/h22H,5-17H2,1-4H3.
What are the key properties of N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine?
N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine has a molecular weight of 379.54 g/mol, XLogP of 2.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine is sourced from PubChem (CID 155215147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).