1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C17H27F3IN3O3 — CID 111234234

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC(C)COC.I
InChIInChI=1S/C17H26F3N3O3.HI/c1-5-21-16(23-12(2)10-24-3)22-9-13-6-7-14(15(8-13)25-4)26-11-17(18,19)20;/h6-8,12H,5,9-11H2,1-4H3,(H2,21,22,23);1H
InChIKeyLBWZUOZQOWEOGU-UHFFFAOYSA-N
MW505.32 g/mol
LogP3.34
Rot. Bonds9

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111234234) has the molecular formula C17H27F3IN3O3 and a molecular weight of 505.32 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111234234
Molecular FormulaC17H27F3IN3O3
Molecular Weight505.32 g/mol
Exact Mass505.10
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC(C)COC.I
InChIInChI=1S/C17H26F3N3O3.HI/c1-5-21-16(23-12(2)10-24-3)22-9-13-6-7-14(15(8-13)25-4)26-11-17(18,19)20;/h6-8,12H,5,9-11H2,1-4H3,(H2,21,22,23);1H
InChIKeyLBWZUOZQOWEOGU-UHFFFAOYSA-N
XLogP3.34
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110997573
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400468
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003
1-(2-ethoxyethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111896886
1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111151812
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870334
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111713258
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111390593
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111234234) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LBWZUOZQOWEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O3.HI/c1-5-21-16(23-12(2)10-24-3)22-9-13-6-7-14(15(8-13)25-4)26-11-17(18,19)20;/h6-8,12H,5,9-11H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 505.32 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111234234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).