2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine

C24H46FN3 — CID 171748485

IUPAC2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine
SMILESCCC1(CCNCC2(CC(C)C)CC2)CC(F)(CN2CCN(C(C)C)CC2)C1
InChIInChI=1S/C24H46FN3/c1-6-22(9-10-26-18-23(7-8-23)15-20(2)3)16-24(25,17-22)19-27-11-13-28(14-12-27)21(4)5/h20-21,26H,6-19H2,1-5H3
InChIKeyBGTBYGWQOSHRFJ-UHFFFAOYSA-N
MW395.65 g/mol
LogP4.72
Rot. Bonds11

About 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine

2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine (PubChem CID 171748485) has the molecular formula C24H46FN3 and a molecular weight of 395.65 g/mol. Its IUPAC name is 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine
PubChem CID171748485
Molecular FormulaC24H46FN3
Molecular Weight395.65 g/mol
Exact Mass395.37
IUPAC Name2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine
SMILESCCC1(CCNCC2(CC(C)C)CC2)CC(F)(CN2CCN(C(C)C)CC2)C1
InChIInChI=1S/C24H46FN3/c1-6-22(9-10-26-18-23(7-8-23)15-20(2)3)16-24(25,17-22)19-27-11-13-28(14-12-27)21(4)5/h20-21,26H,6-19H2,1-5H3
InChIKeyBGTBYGWQOSHRFJ-UHFFFAOYSA-N
XLogP4.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine?
The IUPAC name of 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine (CID 171748485) is 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine.
What is the SMILES notation for 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine?
The canonical SMILES for 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine is CCC1(CCNCC2(CC(C)C)CC2)CC(F)(CN2CCN(C(C)C)CC2)C1.
What is the InChIKey of 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine?
The InChIKey is BGTBYGWQOSHRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46FN3/c1-6-22(9-10-26-18-23(7-8-23)15-20(2)3)16-24(25,17-22)19-27-11-13-28(14-12-27)21(4)5/h20-21,26H,6-19H2,1-5H3.
What are the key properties of 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine?
2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine has a molecular weight of 395.65 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-fluoro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]ethanamine is sourced from PubChem (CID 171748485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).