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

C23H29FIN5O — CID 111862758

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2cnn(C)c2)NCCc2ccccc2F)cc1.I
InChIInChI=1S/C23H28FN5O.HI/c1-17(2)30-21-10-8-20(9-11-21)28-23(26-14-18-15-27-29(3)16-18)25-13-12-19-6-4-5-7-22(19)24;/h4-11,15-17H,12-14H2,1-3H3,(H2,25,26,28);1H
InChIKeyKXVRPGSAEVRJGE-UHFFFAOYSA-N
MW537.42 g/mol
LogP4.76
Rot. Bonds8

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

1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111862758) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111862758
Molecular FormulaC23H29FIN5O
Molecular Weight537.42 g/mol
Exact Mass537.14
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2cnn(C)c2)NCCc2ccccc2F)cc1.I
InChIInChI=1S/C23H28FN5O.HI/c1-17(2)30-21-10-8-20(9-11-21)28-23(26-14-18-15-27-29(3)16-18)25-13-12-19-6-4-5-7-22(19)24;/h4-11,15-17H,12-14H2,1-3H3,(H2,25,26,28);1H
InChIKeyKXVRPGSAEVRJGE-UHFFFAOYSA-N
XLogP4.76
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862031
1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862855
1-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872
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
1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111870676
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
3-[[[2-(2-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111862848
2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862776
1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872433
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111266524
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-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111862758) is 1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(=N/Cc2cnn(C)c2)NCCc2ccccc2F)cc1.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is KXVRPGSAEVRJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-17(2)30-21-10-8-20(9-11-21)28-23(26-14-18-15-27-29(3)16-18)25-13-12-19-6-4-5-7-22(19)24;/h4-11,15-17H,12-14H2,1-3H3,(H2,25,26,28);1H.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 4.76, 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-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111862758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).