2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine

C17H29FN4 — CID 123565335

IUPAC2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine
SMILESCC1N=CC(F)=CC1CN1CCN(C2CC(CCN)C2)CC1
InChIInChI=1S/C17H29FN4/c1-13-15(10-16(18)11-20-13)12-21-4-6-22(7-5-21)17-8-14(9-17)2-3-19/h10-11,13-15,17H,2-9,12,19H2,1H3
InChIKeyJETRTTBJAKPYCU-UHFFFAOYSA-N
MW308.44 g/mol
LogP1.67
Rot. Bonds5

About 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine

2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine (PubChem CID 123565335) has the molecular formula C17H29FN4 and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine.

Molecular Properties

Compound Name2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine
PubChem CID123565335
Molecular FormulaC17H29FN4
Molecular Weight308.44 g/mol
Exact Mass308.24
IUPAC Name2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine
SMILESCC1N=CC(F)=CC1CN1CCN(C2CC(CCN)C2)CC1
InChIInChI=1S/C17H29FN4/c1-13-15(10-16(18)11-20-13)12-21-4-6-22(7-5-21)17-8-14(9-17)2-3-19/h10-11,13-15,17H,2-9,12,19H2,1H3
InChIKeyJETRTTBJAKPYCU-UHFFFAOYSA-N
XLogP1.67
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-Fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazine
CID 123392297

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine?
The IUPAC name of 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine (CID 123565335) is 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine.
What is the SMILES notation for 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine?
The canonical SMILES for 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine is CC1N=CC(F)=CC1CN1CCN(C2CC(CCN)C2)CC1.
What is the InChIKey of 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine?
The InChIKey is JETRTTBJAKPYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4/c1-13-15(10-16(18)11-20-13)12-21-4-6-22(7-5-21)17-8-14(9-17)2-3-19/h10-11,13-15,17H,2-9,12,19H2,1H3.
What are the key properties of 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine?
2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine has a molecular weight of 308.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(5-fluoro-2-methyl-2,3-dihydropyridin-3-yl)methyl]piperazin-1-yl]cyclobutyl]ethanamine is sourced from PubChem (CID 123565335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).