1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide

C18H27FIN5 — CID 111129985

IUPAC1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1ccc(-n2ccnc2)c(F)c1)NCC.I
InChIInChI=1S/C18H26FN5.HI/c1-3-5-6-9-22-18(21-4-2)23-13-15-7-8-17(16(19)12-15)24-11-10-20-14-24;/h7-8,10-12,14H,3-6,9,13H2,1-2H3,(H2,21,22,23);1H
InChIKeyXXHLEYKIWJAVMW-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.87
Rot. Bonds8

About 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide (PubChem CID 111129985) has the molecular formula C18H27FIN5 and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
PubChem CID111129985
Molecular FormulaC18H27FIN5
Molecular Weight459.35 g/mol
Exact Mass459.13
IUPAC Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1ccc(-n2ccnc2)c(F)c1)NCC.I
InChIInChI=1S/C18H26FN5.HI/c1-3-5-6-9-22-18(21-4-2)23-13-15-7-8-17(16(19)12-15)24-11-10-20-14-24;/h7-8,10-12,14H,3-6,9,13H2,1-2H3,(H2,21,22,23);1H
InChIKeyXXHLEYKIWJAVMW-UHFFFAOYSA-N
XLogP3.87
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180375
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111868088
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111213727
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348037
3-[2-[[N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670113
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235450
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704421
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111847024
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586769
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111535010
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111261217

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide (CID 111129985) is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/Cc1ccc(-n2ccnc2)c(F)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide?
The InChIKey is XXHLEYKIWJAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5.HI/c1-3-5-6-9-22-18(21-4-2)23-13-15-7-8-17(16(19)12-15)24-11-10-20-14-24;/h7-8,10-12,14H,3-6,9,13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide has a molecular weight of 459.35 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111129985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).