1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide

C17H19ClF2IN3O3 — CID 111051787

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(OC)c(OC(F)F)c2)cc1Cl.I
InChIInChI=1S/C17H18ClF2N3O3.HI/c1-24-13-6-4-11(8-12(13)18)23-17(21)22-9-10-3-5-14(25-2)15(7-10)26-16(19)20;/h3-8,16H,9H2,1-2H3,(H3,21,22,23);1H
InChIKeyYGKPSWFWXRIONH-UHFFFAOYSA-N
MW513.71 g/mol
LogP4.50
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide (PubChem CID 111051787) has the molecular formula C17H19ClF2IN3O3 and a molecular weight of 513.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
PubChem CID111051787
Molecular FormulaC17H19ClF2IN3O3
Molecular Weight513.71 g/mol
Exact Mass513.01
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(OC)c(OC(F)F)c2)cc1Cl.I
InChIInChI=1S/C17H18ClF2N3O3.HI/c1-24-13-6-4-11(8-12(13)18)23-17(21)22-9-10-3-5-14(25-2)15(7-10)26-16(19)20;/h3-8,16H,9H2,1-2H3,(H3,21,22,23);1H
InChIKeyYGKPSWFWXRIONH-UHFFFAOYSA-N
XLogP4.50
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.50
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-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111051760
1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051739
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111022472
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
2-[(4-chloro-3-methylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 110032835
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111096797

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide (CID 111051787) is 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(OC)c(OC(F)F)c2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide?
The InChIKey is YGKPSWFWXRIONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O3.HI/c1-24-13-6-4-11(8-12(13)18)23-17(21)22-9-10-3-5-14(25-2)15(7-10)26-16(19)20;/h3-8,16H,9H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.71 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111051787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).