2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide

C21H26FIN4 — CID 111773769

IUPAC2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(F)cc1.I
InChIInChI=1S/C21H25FN4.HI/c1-2-23-21(24-15-17-8-10-19(22)11-9-17)25-16-18-6-5-7-20(14-18)26-12-3-4-13-26;/h3-11,14H,2,12-13,15-16H2,1H3,(H2,23,24,25);1H
InChIKeyMMZLOHDTKUYNGG-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.08
Rot. Bonds6

About 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111773769) has the molecular formula C21H26FIN4 and a molecular weight of 480.37 g/mol. Its IUPAC name is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111773769
Molecular FormulaC21H26FIN4
Molecular Weight480.37 g/mol
Exact Mass480.12
IUPAC Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(F)cc1.I
InChIInChI=1S/C21H25FN4.HI/c1-2-23-21(24-15-17-8-10-19(22)11-9-17)25-16-18-6-5-7-20(14-18)26-12-3-4-13-26;/h3-11,14H,2,12-13,15-16H2,1H3,(H2,23,24,25);1H
InChIKeyMMZLOHDTKUYNGG-UHFFFAOYSA-N
XLogP4.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111770589
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774029
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111773275
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111774144
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775351
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-pentylguanidine
CID 111772088
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453
1-cyclopentyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine
CID 111771218
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111232203
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111175853
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413938
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111233342

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111773769) is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(F)cc1.I.
What is the InChIKey of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is MMZLOHDTKUYNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4.HI/c1-2-23-21(24-15-17-8-10-19(22)11-9-17)25-16-18-6-5-7-20(14-18)26-12-3-4-13-26;/h3-11,14H,2,12-13,15-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 480.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111773769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).