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

C21H27FIN5 — CID 111307979

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C21H26FN5.HI/c1-16-25-19-7-4-5-8-20(19)27(16)14-6-13-24-21(23-2)26(3)15-17-9-11-18(22)12-10-17;/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24);1H
InChIKeyUNWWEBVFOWKSHA-UHFFFAOYSA-N
MW495.38 g/mol
LogP4.20
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111307979) has the molecular formula C21H27FIN5 and a molecular weight of 495.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111307979
Molecular FormulaC21H27FIN5
Molecular Weight495.38 g/mol
Exact Mass495.13
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C21H26FN5.HI/c1-16-25-19-7-4-5-8-20(19)27(16)14-6-13-24-21(23-2)26(3)15-17-9-11-18(22)12-10-17;/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24);1H
InChIKeyUNWWEBVFOWKSHA-UHFFFAOYSA-N
XLogP4.20
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
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-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110951556
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382396
1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine
CID 109497663
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353134
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352825
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353182
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[4-(diethylamino)butyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352325
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111307979) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is UNWWEBVFOWKSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5.HI/c1-16-25-19-7-4-5-8-20(19)27(16)14-6-13-24-21(23-2)26(3)15-17-9-11-18(22)12-10-17;/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 495.38 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111307979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).