1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide

C18H30FIN4 — CID 111764658

IUPAC1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1CCCCN1CC.I
InChIInChI=1S/C18H29FN4.HI/c1-3-20-18(21-13-15-9-5-6-11-17(15)19)22-14-16-10-7-8-12-23(16)4-2;/h5-6,9,11,16H,3-4,7-8,10,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyBEHHEHYBCWIJOD-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.37
Rot. Bonds6

About 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111764658) has the molecular formula C18H30FIN4 and a molecular weight of 448.37 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111764658
Molecular FormulaC18H30FIN4
Molecular Weight448.37 g/mol
Exact Mass448.15
IUPAC Name1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1CCCCN1CC.I
InChIInChI=1S/C18H29FN4.HI/c1-3-20-18(21-13-15-9-5-6-11-17(15)19)22-14-16-10-7-8-12-23(16)4-2;/h5-6,9,11,16H,3-4,7-8,10,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyBEHHEHYBCWIJOD-UHFFFAOYSA-N
XLogP3.37
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.37
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'}

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Related Compounds

1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111841581
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261110
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111260390
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111260366
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261600
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111264902
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794890
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 111260908

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111764658) is 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC1CCCCN1CC.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is BEHHEHYBCWIJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4.HI/c1-3-20-18(21-13-15-9-5-6-11-17(15)19)22-14-16-10-7-8-12-23(16)4-2;/h5-6,9,11,16H,3-4,7-8,10,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111764658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).