1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C21H27FIN5 — CID 111232268

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C21H26FN5.HI/c1-3-23-21(25-15-17-9-11-18(22)12-10-17)24-13-6-14-27-16(2)26-19-7-4-5-8-20(19)27;/h4-5,7-12H,3,6,13-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyGKYKLXROQSKTMV-UHFFFAOYSA-N
MW495.38 g/mol
LogP4.25
Rot. Bonds7

About 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111232268) has the molecular formula C21H27FIN5 and a molecular weight of 495.38 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111232268
Molecular FormulaC21H27FIN5
Molecular Weight495.38 g/mol
Exact Mass495.13
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C21H26FN5.HI/c1-3-23-21(25-15-17-9-11-18(22)12-10-17)24-13-6-14-27-16(2)26-19-7-4-5-8-20(19)27;/h4-5,7-12H,3,6,13-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyGKYKLXROQSKTMV-UHFFFAOYSA-N
XLogP4.25
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.25
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-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785602
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352753
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111351861
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111775525
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111352056
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351714
N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111352126
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111775538
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352165
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111352884
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111265367

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111232268) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is GKYKLXROQSKTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5.HI/c1-3-23-21(25-15-17-9-11-18(22)12-10-17)24-13-6-14-27-16(2)26-19-7-4-5-8-20(19)27;/h4-5,7-12H,3,6,13-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 495.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111232268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).