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

C19H23FIN5 — CID 111232216

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCc1ccc(F)cc1.I
InChIInChI=1S/C19H22FN5.HI/c1-21-19(23-13-14-8-10-15(20)11-9-14)22-12-4-7-18-24-16-5-2-3-6-17(16)25-18;/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyHMBQZMWAYBNJSU-UHFFFAOYSA-N
MW467.33 g/mol
LogP3.62
Rot. Bonds6

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

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111232216) has the molecular formula C19H23FIN5 and a molecular weight of 467.33 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111232216
Molecular FormulaC19H23FIN5
Molecular Weight467.33 g/mol
Exact Mass467.10
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCc1ccc(F)cc1.I
InChIInChI=1S/C19H22FN5.HI/c1-21-19(23-13-14-8-10-15(20)11-9-14)22-12-4-7-18-24-16-5-2-3-6-17(16)25-18;/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyHMBQZMWAYBNJSU-UHFFFAOYSA-N
XLogP3.62
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.62
H-Bond Donors ≤ 53
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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Related Compounds

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111130716
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871990
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395626
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111677727
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266411
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884978
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277120
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638390

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111232216) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HMBQZMWAYBNJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5.HI/c1-21-19(23-13-14-8-10-15(20)11-9-14)22-12-4-7-18-24-16-5-2-3-6-17(16)25-18;/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 467.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111232216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).