2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine

C17H19FN4O — CID 122082078

IUPAC2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine
SMILESN/C(=N\CC1(CO)CC1c1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C17H19FN4O/c18-13-6-4-12(5-7-13)14-9-17(14,11-23)10-21-16(19)22-15-3-1-2-8-20-15/h1-8,14,23H,9-11H2,(H3,19,20,21,22)
InChIKeyWJQMIWLIJWZDDC-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.11
Rot. Bonds5

About 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine

2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine (PubChem CID 122082078) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine
PubChem CID122082078
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine
SMILESN/C(=N\CC1(CO)CC1c1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C17H19FN4O/c18-13-6-4-12(5-7-13)14-9-17(14,11-23)10-21-16(19)22-15-3-1-2-8-20-15/h1-8,14,23H,9-11H2,(H3,19,20,21,22)
InChIKeyWJQMIWLIJWZDDC-UHFFFAOYSA-N
XLogP2.11
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine (CID 122082078) is 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine is N/C(=N\CC1(CO)CC1c1ccc(F)cc1)Nc1ccccn1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine?
The InChIKey is WJQMIWLIJWZDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c18-13-6-4-12(5-7-13)14-9-17(14,11-23)10-21-16(19)22-15-3-1-2-8-20-15/h1-8,14,23H,9-11H2,(H3,19,20,21,22).
What are the key properties of 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine?
2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine has a molecular weight of 314.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]-1-pyridin-2-ylguanidine is sourced from PubChem (CID 122082078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).