2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C19H32FIN4O — CID 111833648

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCN1CCCCC1.I
InChIInChI=1S/C19H31FN4O.HI/c1-3-21-19(22-10-13-24-11-6-5-7-12-24)23-15-16-8-9-18(25-4-2)17(20)14-16;/h8-9,14H,3-7,10-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyJPKGXWWDRRNURJ-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.38
Rot. Bonds8

About 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111833648) has the molecular formula C19H32FIN4O and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111833648
Molecular FormulaC19H32FIN4O
Molecular Weight478.39 g/mol
Exact Mass478.16
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCN1CCCCC1.I
InChIInChI=1S/C19H31FN4O.HI/c1-3-21-19(22-10-13-24-11-6-5-7-12-24)23-15-16-8-9-18(25-4-2)17(20)14-16;/h8-9,14H,3-7,10-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyJPKGXWWDRRNURJ-UHFFFAOYSA-N
XLogP3.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416087
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111833212
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416780
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416781
1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
CID 111325016
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111833479
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111833642
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111784977
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111833648) is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCN1CCCCC1.I.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is JPKGXWWDRRNURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O.HI/c1-3-21-19(22-10-13-24-11-6-5-7-12-24)23-15-16-8-9-18(25-4-2)17(20)14-16;/h8-9,14H,3-7,10-13,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 478.39 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111833648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).