2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C23H29FIN5O — CID 111862776

IUPAC2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CCc2ccccc2F)NCCn2ccnc2)cc1.I
InChIInChI=1S/C23H28FN5O.HI/c1-18(2)30-21-9-7-20(8-10-21)28-23(27-14-16-29-15-13-25-17-29)26-12-11-19-5-3-4-6-22(19)24;/h3-10,13,15,17-18H,11-12,14,16H2,1-2H3,(H2,26,27,28);1H
InChIKeyUYBSSXPFSGPIDN-UHFFFAOYSA-N
MW537.42 g/mol
LogP4.73
Rot. Bonds9

About 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111862776) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111862776
Molecular FormulaC23H29FIN5O
Molecular Weight537.42 g/mol
Exact Mass537.14
IUPAC Name2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CCc2ccccc2F)NCCn2ccnc2)cc1.I
InChIInChI=1S/C23H28FN5O.HI/c1-18(2)30-21-9-7-20(8-10-21)28-23(27-14-16-29-15-13-25-17-29)26-12-11-19-5-3-4-6-22(19)24;/h3-10,13,15,17-18H,11-12,14,16H2,1-2H3,(H2,26,27,28);1H
InChIKeyUYBSSXPFSGPIDN-UHFFFAOYSA-N
XLogP4.73
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.73
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-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861686
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111361966
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111866613
1-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111362958
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[2-(2-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862738
1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862855
1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862758
3-[[[2-(2-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111862848
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-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111361112
1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111678546
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111872016

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111862776) is 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(=N/CCc2ccccc2F)NCCn2ccnc2)cc1.I.
What is the InChIKey of 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is UYBSSXPFSGPIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-18(2)30-21-9-7-20(8-10-21)28-23(27-14-16-29-15-13-25-17-29)26-12-11-19-5-3-4-6-22(19)24;/h3-10,13,15,17-18H,11-12,14,16H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111862776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).