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

C22H27FN6O — CID 111870342

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/Cc2nncn2C)NCCc2cccc(F)c2)cc1
InChIInChI=1S/C22H27FN6O/c1-16(2)30-20-9-7-19(8-10-20)27-22(25-14-21-28-26-15-29(21)3)24-12-11-17-5-4-6-18(23)13-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H2,24,25,27)
InChIKeyINCRGVKUBLSHRF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.54
Rot. Bonds8

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

1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111870342) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111870342
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/Cc2nncn2C)NCCc2cccc(F)c2)cc1
InChIInChI=1S/C22H27FN6O/c1-16(2)30-20-9-7-19(8-10-20)27-22(25-14-21-28-26-15-29(21)3)24-12-11-17-5-4-6-18(23)13-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H2,24,25,27)
InChIKeyINCRGVKUBLSHRF-UHFFFAOYSA-N
XLogP3.54
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.54
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-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872086
2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111870371
3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111870350
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111875516
1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862477
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871277
1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862758
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[2-(2-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111860260
1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862855
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[2-(2-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862738
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111867165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111870342) is 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(=N/Cc2nncn2C)NCCc2cccc(F)c2)cc1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is INCRGVKUBLSHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-16(2)30-20-9-7-19(8-10-20)27-22(25-14-21-28-26-15-29(21)3)24-12-11-17-5-4-6-18(23)13-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 410.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111870342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).