1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C16H21FN6 — CID 111707883

IUPAC1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NC1CC1c1ccccc1F
InChIInChI=1S/C16H21FN6/c1-3-18-16(19-9-15-20-10-21-23(15)2)22-14-8-12(14)11-6-4-5-7-13(11)17/h4-7,10,12,14H,3,8-9H2,1-2H3,(H2,18,19,22)
InChIKeyCNEPUOZFXBHPSN-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.57
Rot. Bonds5

About 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111707883) has the molecular formula C16H21FN6 and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111707883
Molecular FormulaC16H21FN6
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NC1CC1c1ccccc1F
InChIInChI=1S/C16H21FN6/c1-3-18-16(19-9-15-20-10-21-23(15)2)22-14-8-12(14)11-6-4-5-7-13(11)17/h4-7,10,12,14H,3,8-9H2,1-2H3,(H2,18,19,22)
InChIKeyCNEPUOZFXBHPSN-UHFFFAOYSA-N
XLogP1.57
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941155
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109474139
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893866
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3-methoxypropyl)guanidine
CID 110976217
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111946038
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708474
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413345
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111954848
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136936
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405667

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111707883) is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NC1CC1c1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is CNEPUOZFXBHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6/c1-3-18-16(19-9-15-20-10-21-23(15)2)22-14-8-12(14)11-6-4-5-7-13(11)17/h4-7,10,12,14H,3,8-9H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 316.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111707883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).