2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C21H30FIN4O — CID 111828320

IUPAC2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C21H29FN4O.HI/c1-5-23-21(24-13-16-6-9-19(27-4)10-7-16)25-14-17-8-11-20(22)18(12-17)15-26(2)3;/h6-12H,5,13-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyOGDAXUZGVDGDPK-UHFFFAOYSA-N
MW500.40 g/mol
LogP3.77
Rot. Bonds8

About 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111828320) has the molecular formula C21H30FIN4O and a molecular weight of 500.40 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111828320
Molecular FormulaC21H30FIN4O
Molecular Weight500.40 g/mol
Exact Mass500.14
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C21H29FN4O.HI/c1-5-23-21(24-13-16-6-9-19(27-4)10-7-16)25-14-17-8-11-20(22)18(12-17)15-26(2)3;/h6-12H,5,13-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyOGDAXUZGVDGDPK-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.77
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-[(4-chlorophenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine
CID 111827503
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111414842
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111826314
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826209
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183669
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111829710
1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111546207
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781401
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111830843
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111828320) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OGDAXUZGVDGDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O.HI/c1-5-23-21(24-13-16-6-9-19(27-4)10-7-16)25-14-17-8-11-20(22)18(12-17)15-26(2)3;/h6-12H,5,13-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 500.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111828320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).