1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H28F2IN3O4 — CID 111288418

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C21H27F2N3O4.HI/c1-24-21(26(2)13-14-6-9-16(10-7-14)30-20(22)23)25-12-15-8-11-17(27-3)19(29-5)18(15)28-4;/h6-11,20H,12-13H2,1-5H3,(H,24,25);1H
InChIKeyRDYRAFRPMKDLKU-UHFFFAOYSA-N
MW551.37 g/mol
LogP4.14
Rot. Bonds9

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111288418) has the molecular formula C21H28F2IN3O4 and a molecular weight of 551.37 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111288418
Molecular FormulaC21H28F2IN3O4
Molecular Weight551.37 g/mol
Exact Mass551.11
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C21H27F2N3O4.HI/c1-24-21(26(2)13-14-6-9-16(10-7-14)30-20(22)23)25-12-15-8-11-17(27-3)19(29-5)18(15)28-4;/h6-11,20H,12-13H2,1-5H3,(H,24,25);1H
InChIKeyRDYRAFRPMKDLKU-UHFFFAOYSA-N
XLogP4.14
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288026
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287812
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
4-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111287652
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288454
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111288684
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111274047
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111288418) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1OC)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RDYRAFRPMKDLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O4.HI/c1-24-21(26(2)13-14-6-9-16(10-7-14)30-20(22)23)25-12-15-8-11-17(27-3)19(29-5)18(15)28-4;/h6-11,20H,12-13H2,1-5H3,(H,24,25);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 551.37 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111288418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).