2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

C18H25FN4S — CID 111829710

IUPAC2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1cccs1
InChIInChI=1S/C18H25FN4S/c1-4-20-18(22-12-16-6-5-9-24-16)21-11-14-7-8-17(19)15(10-14)13-23(2)3/h5-10H,4,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyJYSYMNZGADSOPI-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.20
Rot. Bonds7

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111829710) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111829710
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1cccs1
InChIInChI=1S/C18H25FN4S/c1-4-20-18(22-12-16-6-5-9-24-16)21-11-14-7-8-17(19)15(10-14)13-23(2)3/h5-10H,4,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyJYSYMNZGADSOPI-UHFFFAOYSA-N
XLogP3.20
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.20
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'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine
CID 111827503
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794830
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826209
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111828320
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111830843
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111826314
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837134
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (CID 111829710) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1cccs1.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is JYSYMNZGADSOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-4-20-18(22-12-16-6-5-9-24-16)21-11-14-7-8-17(19)15(10-14)13-23(2)3/h5-10H,4,11-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 348.49 g/mol, XLogP of 3.20, 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-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111829710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).