N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine

C18H37F2N3O2 — CID 134492976

IUPACN-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
SMILESCOCCN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1
InChIInChI=1S/C18H37F2N3O2/c1-17(2,3)21-15-18(19,20)16-25-13-6-5-7-22-8-10-23(11-9-22)12-14-24-4/h21H,5-16H2,1-4H3
InChIKeyGWTWMIJJMXUPJN-UHFFFAOYSA-N
MW365.51 g/mol
LogP2.07
Rot. Bonds12

About N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine

N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine (PubChem CID 134492976) has the molecular formula C18H37F2N3O2 and a molecular weight of 365.51 g/mol. Its IUPAC name is N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
PubChem CID134492976
Molecular FormulaC18H37F2N3O2
Molecular Weight365.51 g/mol
Exact Mass365.29
IUPAC NameN-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
SMILESCOCCN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1
InChIInChI=1S/C18H37F2N3O2/c1-17(2,3)21-15-18(19,20)16-25-13-6-5-7-22-8-10-23(11-9-22)12-14-24-4/h21H,5-16H2,1-4H3
InChIKeyGWTWMIJJMXUPJN-UHFFFAOYSA-N
XLogP2.07
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine (CID 134492976) is N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine is COCCN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1.
What is the InChIKey of N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The InChIKey is GWTWMIJJMXUPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37F2N3O2/c1-17(2,3)21-15-18(19,20)16-25-13-6-5-7-22-8-10-23(11-9-22)12-14-24-4/h21H,5-16H2,1-4H3.
What are the key properties of N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine has a molecular weight of 365.51 g/mol, XLogP of 2.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 134492976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).