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

C21H26FN5 — CID 111353134

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(F)c1
InChIInChI=1S/C21H26FN5/c1-16-26-19-9-3-4-10-20(19)27(16)14-6-12-24-21(23-2)25-13-11-17-7-5-8-18(22)15-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H2,23,24,25)
InChIKeyJLQFHQQHUNHDRU-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.28
Rot. Bonds7

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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111353134) has the molecular formula C21H26FN5 and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111353134
Molecular FormulaC21H26FN5
Molecular Weight367.47 g/mol
Exact Mass367.22
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(F)c1
InChIInChI=1S/C21H26FN5/c1-16-26-19-9-3-4-10-20(19)27(16)14-6-12-24-21(23-2)25-13-11-17-7-5-8-18(22)15-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H2,23,24,25)
InChIKeyJLQFHQQHUNHDRU-UHFFFAOYSA-N
XLogP3.28
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.28
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'}

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Related Compounds

1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352729
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670201
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111566845
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111563852
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351571
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111353229
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111352769
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111214768

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111353134) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is JLQFHQQHUNHDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5/c1-16-26-19-9-3-4-10-20(19)27(16)14-6-12-24-21(23-2)25-13-11-17-7-5-8-18(22)15-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 367.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111353134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).