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

C19H27FIN5 — CID 111826209

IUPAC2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1ccccn1.I
InChIInChI=1S/C19H26FN5.HI/c1-4-21-19(24-13-17-7-5-6-10-22-17)23-12-15-8-9-18(20)16(11-15)14-25(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,21,23,24);1H
InChIKeyAWPNGDPHDJSNNA-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.16
Rot. Bonds7

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111826209) has the molecular formula C19H27FIN5 and a molecular weight of 471.36 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111826209
Molecular FormulaC19H27FIN5
Molecular Weight471.36 g/mol
Exact Mass471.13
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1ccccn1.I
InChIInChI=1S/C19H26FN5.HI/c1-4-21-19(24-13-17-7-5-6-10-22-17)23-12-15-8-9-18(20)16(11-15)14-25(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,21,23,24);1H
InChIKeyAWPNGDPHDJSNNA-UHFFFAOYSA-N
XLogP3.16
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.16
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-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790351
1-[(4-chlorophenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine
CID 111827503
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111829710
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111828320
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758868
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967739
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970690
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967537
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-cyclohexyl-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111826149

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111826209) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1ccccn1.I.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AWPNGDPHDJSNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5.HI/c1-4-21-19(24-13-17-7-5-6-10-22-17)23-12-15-8-9-18(20)16(11-15)14-25(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 471.36 g/mol, XLogP of 3.16, 7 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-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111826209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).