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

C20H26F2IN3O3 — CID 111250598

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2cccc(OC)c2)ccc1OC(F)F.I
InChIInChI=1S/C20H25F2N3O3.HI/c1-4-27-18-11-15(8-9-17(18)28-19(21)22)13-25-20(23-2)24-12-14-6-5-7-16(10-14)26-3;/h5-11,19H,4,12-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyWFZCLXIAKORZSS-UHFFFAOYSA-N
MW521.35 g/mol
LogP4.18
Rot. Bonds9

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

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111250598) has the molecular formula C20H26F2IN3O3 and a molecular weight of 521.35 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111250598
Molecular FormulaC20H26F2IN3O3
Molecular Weight521.35 g/mol
Exact Mass521.10
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2cccc(OC)c2)ccc1OC(F)F.I
InChIInChI=1S/C20H25F2N3O3.HI/c1-4-27-18-11-15(8-9-17(18)28-19(21)22)13-25-20(23-2)24-12-14-6-5-7-16(10-14)26-3;/h5-11,19H,4,12-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyWFZCLXIAKORZSS-UHFFFAOYSA-N
XLogP4.18
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 54.18
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]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217058
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605227
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229940
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709587
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852153
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971215

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111250598) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N/C)NCc2cccc(OC)c2)ccc1OC(F)F.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WFZCLXIAKORZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3.HI/c1-4-27-18-11-15(8-9-17(18)28-19(21)22)13-25-20(23-2)24-12-14-6-5-7-16(10-14)26-3;/h5-11,19H,4,12-13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.35 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111250598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).