2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H28F2IN3O3 — CID 111137150

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCC1CCCO1.I
InChIInChI=1S/C18H27F2N3O3.HI/c1-3-21-18(23-12-14-6-5-9-25-14)22-11-13-7-8-15(26-17(19)20)16(10-13)24-4-2;/h7-8,10,14,17H,3-6,9,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyAZPPLLWWSUKYDX-UHFFFAOYSA-N
MW499.34 g/mol
LogP3.54
Rot. Bonds9

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111137150) has the molecular formula C18H28F2IN3O3 and a molecular weight of 499.34 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111137150
Molecular FormulaC18H28F2IN3O3
Molecular Weight499.34 g/mol
Exact Mass499.11
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCC1CCCO1.I
InChIInChI=1S/C18H27F2N3O3.HI/c1-3-21-18(23-12-14-6-5-9-25-14)22-11-13-7-8-15(26-17(19)20)16(10-13)24-4-2;/h7-8,10,14,17H,3-6,9,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyAZPPLLWWSUKYDX-UHFFFAOYSA-N
XLogP3.54
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 53.54
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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137149
1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110964435
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137686
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111139406
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111139858
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647787
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477295
1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845156
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136430
1-butan-2-yl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110943262

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111137150) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCC1CCCO1.I.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AZPPLLWWSUKYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O3.HI/c1-3-21-18(23-12-14-6-5-9-25-14)22-11-13-7-8-15(26-17(19)20)16(10-13)24-4-2;/h7-8,10,14,17H,3-6,9,11-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 499.34 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111137150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).