1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine

C19H36FN3 — CID 171748447

IUPAC1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)CC1(CN2CC(F)(CN3CCN(C(C)C)CC3)C2)CC1
InChIInChI=1S/C19H36FN3/c1-16(2)11-18(5-6-18)12-22-14-19(20,15-22)13-21-7-9-23(10-8-21)17(3)4/h16-17H,5-15H2,1-4H3
InChIKeyNMCRUPMWNYDFCJ-UHFFFAOYSA-N
MW325.52 g/mol
LogP2.86
Rot. Bonds7

About 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine

1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine (PubChem CID 171748447) has the molecular formula C19H36FN3 and a molecular weight of 325.52 g/mol. Its IUPAC name is 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine
PubChem CID171748447
Molecular FormulaC19H36FN3
Molecular Weight325.52 g/mol
Exact Mass325.29
IUPAC Name1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)CC1(CN2CC(F)(CN3CCN(C(C)C)CC3)C2)CC1
InChIInChI=1S/C19H36FN3/c1-16(2)11-18(5-6-18)12-22-14-19(20,15-22)13-21-7-9-23(10-8-21)17(3)4/h16-17H,5-15H2,1-4H3
InChIKeyNMCRUPMWNYDFCJ-UHFFFAOYSA-N
XLogP2.86
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine (CID 171748447) is 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine is CC(C)CC1(CN2CC(F)(CN3CCN(C(C)C)CC3)C2)CC1.
What is the InChIKey of 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine?
The InChIKey is NMCRUPMWNYDFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36FN3/c1-16(2)11-18(5-6-18)12-22-14-19(20,15-22)13-21-7-9-23(10-8-21)17(3)4/h16-17H,5-15H2,1-4H3.
What are the key properties of 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine?
1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine has a molecular weight of 325.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 171748447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).