1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide

C17H28F2IN3O2 — CID 111988816

IUPAC1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(OC)cc1OC(F)F.I
InChIInChI=1S/C17H27F2N3O2.HI/c1-5-12(6-2)10-21-17(20-3)22-11-13-7-8-14(23-4)9-15(13)24-16(18)19;/h7-9,12,16H,5-6,10-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyYMGAUICCGCYRSW-UHFFFAOYSA-N
MW471.33 g/mol
LogP4.02
Rot. Bonds9

About 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide

1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111988816) has the molecular formula C17H28F2IN3O2 and a molecular weight of 471.33 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111988816
Molecular FormulaC17H28F2IN3O2
Molecular Weight471.33 g/mol
Exact Mass471.12
IUPAC Name1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(OC)cc1OC(F)F.I
InChIInChI=1S/C17H27F2N3O2.HI/c1-5-12(6-2)10-21-17(20-3)22-11-13-7-8-14(23-4)9-15(13)24-16(18)19;/h7-9,12,16H,5-6,10-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyYMGAUICCGCYRSW-UHFFFAOYSA-N
XLogP4.02
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 54.02
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-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111492861
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111500660
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111778464
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111778465
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677664
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111500506
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891362
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide (CID 111988816) is 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide is CCC(CC)CN/C(=N\C)NCc1ccc(OC)cc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is YMGAUICCGCYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O2.HI/c1-5-12(6-2)10-21-17(20-3)22-11-13-7-8-14(23-4)9-15(13)24-16(18)19;/h7-9,12,16H,5-6,10-11H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 471.33 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111988816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).