2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide

C21H27FIN5 — CID 111307259

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C21H26FN5.HI/c1-3-23-21(27(2)15-16-10-12-17(22)13-11-16)24-14-6-9-20-25-18-7-4-5-8-19(18)26-20;/h4-5,7-8,10-13H,3,6,9,14-15H2,1-2H3,(H,23,24)(H,25,26);1H
InChIKeyRIZBCXDTWMFGBC-UHFFFAOYSA-N
MW495.38 g/mol
LogP4.35
Rot. Bonds7

About 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide

2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111307259) has the molecular formula C21H27FIN5 and a molecular weight of 495.38 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111307259
Molecular FormulaC21H27FIN5
Molecular Weight495.38 g/mol
Exact Mass495.13
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C21H26FN5.HI/c1-3-23-21(27(2)15-16-10-12-17(22)13-11-16)24-14-6-9-20-25-18-7-4-5-8-19(18)26-20;/h4-5,7-8,10-13H,3,6,9,14-15H2,1-2H3,(H,23,24)(H,25,26);1H
InChIKeyRIZBCXDTWMFGBC-UHFFFAOYSA-N
XLogP4.35
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (CID 111307259) is 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCCc1nc2ccccc2[nH]1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is RIZBCXDTWMFGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5.HI/c1-3-23-21(27(2)15-16-10-12-17(22)13-11-16)24-14-6-9-20-25-18-7-4-5-8-19(18)26-20;/h4-5,7-8,10-13H,3,6,9,14-15H2,1-2H3,(H,23,24)(H,25,26);1H.
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 495.38 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111307259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).