1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C19H24F2IN3O3 — CID 111324307

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(O)c(OC)c1)NC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C19H23F2N3O3.HI/c1-11(13-5-6-14(20)15(21)9-13)24-19(22-2)23-10-12-7-16(26-3)18(25)17(8-12)27-4;/h5-9,11,25H,10H2,1-4H3,(H2,22,23,24);1H
InChIKeyXCTBEKLTYDMULC-UHFFFAOYSA-N
MW507.32 g/mol
LogP3.73
Rot. Bonds6

About 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111324307) has the molecular formula C19H24F2IN3O3 and a molecular weight of 507.32 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111324307
Molecular FormulaC19H24F2IN3O3
Molecular Weight507.32 g/mol
Exact Mass507.08
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(O)c(OC)c1)NC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C19H23F2N3O3.HI/c1-11(13-5-6-14(20)15(21)9-13)24-19(22-2)23-10-12-7-16(26-3)18(25)17(8-12)27-4;/h5-9,11,25H,10H2,1-4H3,(H2,22,23,24);1H
InChIKeyXCTBEKLTYDMULC-UHFFFAOYSA-N
XLogP3.73
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.32
LogP ≤ 53.73
H-Bond Donors ≤ 53
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-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111319660
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111382386
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111518641
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516004
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949219
N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111382348
1-tert-butyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 110965061
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111324208
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949264
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010736
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179473

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111324307) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(OC)c(O)c(OC)c1)NC(C)c1ccc(F)c(F)c1.I.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XCTBEKLTYDMULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3.HI/c1-11(13-5-6-14(20)15(21)9-13)24-19(22-2)23-10-12-7-16(26-3)18(25)17(8-12)27-4;/h5-9,11,25H,10H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.32 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111324307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).