1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C20H26F2IN3O3 — CID 111288476

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C20H25F2N3O3.HI/c1-23-20(24-12-15-7-10-17(26-3)18(11-15)27-4)25(2)13-14-5-8-16(9-6-14)28-19(21)22;/h5-11,19H,12-13H2,1-4H3,(H,23,24);1H
InChIKeyBBIYLMDALRZDQF-UHFFFAOYSA-N
MW521.35 g/mol
LogP4.13
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111288476) has the molecular formula C20H26F2IN3O3 and a molecular weight of 521.35 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111288476
Molecular FormulaC20H26F2IN3O3
Molecular Weight521.35 g/mol
Exact Mass521.10
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C20H25F2N3O3.HI/c1-23-20(24-12-15-7-10-17(26-3)18(11-15)27-4)25(2)13-14-5-8-16(9-6-14)28-19(21)22;/h5-11,19H,12-13H2,1-4H3,(H,23,24);1H
InChIKeyBBIYLMDALRZDQF-UHFFFAOYSA-N
XLogP4.13
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
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)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111288418
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287812
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288026
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
2-[3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111288302
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
4-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111287652
3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111288443
3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273511
N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111271352

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111288476) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is BBIYLMDALRZDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3.HI/c1-23-20(24-12-15-7-10-17(26-3)18(11-15)27-4)25(2)13-14-5-8-16(9-6-14)28-19(21)22;/h5-11,19H,12-13H2,1-4H3,(H,23,24);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 521.35 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111288476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).