1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine

C16H23FN4 — CID 122096224

IUPAC1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESN/C(=N\CC1CCN(c2ccccc2F)C1)NC1CCC1
InChIInChI=1S/C16H23FN4/c17-14-6-1-2-7-15(14)21-9-8-12(11-21)10-19-16(18)20-13-4-3-5-13/h1-2,6-7,12-13H,3-5,8-11H2,(H3,18,19,20)
InChIKeyIXXDUDIZONTGEQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.11
Rot. Bonds4

About 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine

1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 122096224) has the molecular formula C16H23FN4 and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID122096224
Molecular FormulaC16H23FN4
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESN/C(=N\CC1CCN(c2ccccc2F)C1)NC1CCC1
InChIInChI=1S/C16H23FN4/c17-14-6-1-2-7-15(14)21-9-8-12(11-21)10-19-16(18)20-13-4-3-5-13/h1-2,6-7,12-13H,3-5,8-11H2,(H3,18,19,20)
InChIKeyIXXDUDIZONTGEQ-UHFFFAOYSA-N
XLogP2.11
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine (CID 122096224) is 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine is N/C(=N\CC1CCN(c2ccccc2F)C1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is IXXDUDIZONTGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4/c17-14-6-1-2-7-15(14)21-9-8-12(11-21)10-19-16(18)20-13-4-3-5-13/h1-2,6-7,12-13H,3-5,8-11H2,(H3,18,19,20).
What are the key properties of 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine?
1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 290.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 122096224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).