2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C20H32F3IN4 — CID 109473464

IUPAC2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCCCC2)c1)NCCC(F)(F)F.I
InChIInChI=1S/C20H31F3N4.HI/c1-2-24-19(25-11-10-20(21,22)23)26-15-17-8-7-9-18(14-17)16-27-12-5-3-4-6-13-27;/h7-9,14H,2-6,10-13,15-16H2,1H3,(H2,24,25,26);1H
InChIKeySBOXUCMKVGWJRL-UHFFFAOYSA-N
MW512.40 g/mol
LogP4.69
Rot. Bonds7

About 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473464) has the molecular formula C20H32F3IN4 and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473464
Molecular FormulaC20H32F3IN4
Molecular Weight512.40 g/mol
Exact Mass512.16
IUPAC Name2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCCCC2)c1)NCCC(F)(F)F.I
InChIInChI=1S/C20H31F3N4.HI/c1-2-24-19(25-11-10-20(21,22)23)26-15-17-8-7-9-18(14-17)16-27-12-5-3-4-6-13-27;/h7-9,14H,2-6,10-13,15-16H2,1H3,(H2,24,25,26);1H
InChIKeySBOXUCMKVGWJRL-UHFFFAOYSA-N
XLogP4.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.69
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-[[3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474783
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111416126
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411540
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137795
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471706
1-tert-butyl-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110964269
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111839821

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473464) is 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCCCC2)c1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SBOXUCMKVGWJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4.HI/c1-2-24-19(25-11-10-20(21,22)23)26-15-17-8-7-9-18(14-17)16-27-12-5-3-4-6-13-27;/h7-9,14H,2-6,10-13,15-16H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 512.40 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).