1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine

C18H27FN6O — CID 109476309

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCC(CC)Oc1cccc(F)c1
InChIInChI=1S/C18H27FN6O/c1-4-15(26-16-9-7-8-14(19)10-16)11-21-18(20-5-2)22-12-17-24-23-13-25(17)6-3/h7-10,13,15H,4-6,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyAAHUQKGRGVLRBC-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.35
Rot. Bonds9

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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine (PubChem CID 109476309) has the molecular formula C18H27FN6O and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine
PubChem CID109476309
Molecular FormulaC18H27FN6O
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCC(CC)Oc1cccc(F)c1
InChIInChI=1S/C18H27FN6O/c1-4-15(26-16-9-7-8-14(19)10-16)11-21-18(20-5-2)22-12-17-24-23-13-25(17)6-3/h7-10,13,15H,4-6,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyAAHUQKGRGVLRBC-UHFFFAOYSA-N
XLogP2.35
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464619
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 109475940
N-tert-butyl-2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]acetamide
CID 109475233
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475597
N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 109476115
2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109475634
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109476240
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109475501

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine (CID 109476309) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine is CCN/C(=N\Cc1nncn1CC)NCC(CC)Oc1cccc(F)c1.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine?
The InChIKey is AAHUQKGRGVLRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN6O/c1-4-15(26-16-9-7-8-14(19)10-16)11-21-18(20-5-2)22-12-17-24-23-13-25(17)6-3/h7-10,13,15H,4-6,11-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine has a molecular weight of 362.45 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine is sourced from PubChem (CID 109476309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).