1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H30FIN4O2 — CID 111638523

IUPAC1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-3-24-21(26-15-17-6-5-11-25-20(17)29-13-12-28-2)27-16-22(9-10-22)18-7-4-8-19(23)14-18;/h4-8,11,14H,3,9-10,12-13,15-16H2,1-2H3,(H2,24,26,27);1H
InChIKeyLZUDQKXIRNHSPK-UHFFFAOYSA-N
MW528.41 g/mol
LogP3.65
Rot. Bonds10

About 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111638523) has the molecular formula C22H30FIN4O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111638523
Molecular FormulaC22H30FIN4O2
Molecular Weight528.41 g/mol
Exact Mass528.14
IUPAC Name1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-3-24-21(26-15-17-6-5-11-25-20(17)29-13-12-28-2)27-16-22(9-10-22)18-7-4-8-19(23)14-18;/h4-8,11,14H,3,9-10,12-13,15-16H2,1-2H3,(H2,24,26,27);1H
InChIKeyLZUDQKXIRNHSPK-UHFFFAOYSA-N
XLogP3.65
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide with MolForge

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Related Compounds

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639443
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111638724
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111638448
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
1-cyclopropyl-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110988171
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404060
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 109404127
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968506
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679089
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109404138

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111638523) is 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCCOC)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is LZUDQKXIRNHSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2.HI/c1-3-24-21(26-15-17-6-5-11-25-20(17)29-13-12-28-2)27-16-22(9-10-22)18-7-4-8-19(23)14-18;/h4-8,11,14H,3,9-10,12-13,15-16H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 528.41 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111638523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).