1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C21H25FN6O — CID 111681174

IUPAC1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(Cn2cncn2)c1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H25FN6O/c1-16(29-20-8-4-7-19(22)10-20)11-25-21(23-2)26-12-17-5-3-6-18(9-17)13-28-15-24-14-27-28/h3-10,14-16H,11-13H2,1-2H3,(H2,23,25,26)
InChIKeyCJZYCOWCDMFCNQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.60
Rot. Bonds8

About 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111681174) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111681174
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(Cn2cncn2)c1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H25FN6O/c1-16(29-20-8-4-7-19(22)10-20)11-25-21(23-2)26-12-17-5-3-6-18(9-17)13-28-15-24-14-27-28/h3-10,14-16H,11-13H2,1-2H3,(H2,23,25,26)
InChIKeyCJZYCOWCDMFCNQ-UHFFFAOYSA-N
XLogP2.60
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.60
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-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111356798
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111680042
1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681534
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681508
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111680908
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111889991
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111225738
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111681476
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111681174) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(Cn2cncn2)c1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is CJZYCOWCDMFCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-16(29-20-8-4-7-19(22)10-20)11-25-21(23-2)26-12-17-5-3-6-18(9-17)13-28-15-24-14-27-28/h3-10,14-16H,11-13H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 396.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111681174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).