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

C23H28FN5O — CID 111862855

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/Cc2ccnn2C)NCCc2ccccc2F)cc1
InChIInChI=1S/C23H28FN5O/c1-17(2)30-21-10-8-19(9-11-21)28-23(26-16-20-13-15-27-29(20)3)25-14-12-18-6-4-5-7-22(18)24/h4-11,13,15,17H,12,14,16H2,1-3H3,(H2,25,26,28)
InChIKeyWGGDFXXPVCVFOL-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.15
Rot. Bonds8

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

1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111862855) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111862855
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/Cc2ccnn2C)NCCc2ccccc2F)cc1
InChIInChI=1S/C23H28FN5O/c1-17(2)30-21-10-8-19(9-11-21)28-23(26-16-20-13-15-27-29(20)3)25-14-12-18-6-4-5-7-22(18)24/h4-11,13,15,17H,12,14,16H2,1-3H3,(H2,25,26,28)
InChIKeyWGGDFXXPVCVFOL-UHFFFAOYSA-N
XLogP4.15
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.15
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-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862758
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[2-(2-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862738
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
2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862776
3-[[[2-(2-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111862848
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493605
1-[2-(furan-2-yl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862031
1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111870342
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861613
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862519
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111362555

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111862855) is 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(=N/Cc2ccnn2C)NCCc2ccccc2F)cc1.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is WGGDFXXPVCVFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-17(2)30-21-10-8-19(9-11-21)28-23(26-16-20-13-15-27-29(20)3)25-14-12-18-6-4-5-7-22(18)24/h4-11,13,15,17H,12,14,16H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 409.51 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111862855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).