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

C19H23F3IN3O2 — CID 111394848

IUPAC1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C19H22F3N3O2.HI/c1-23-19(24-9-8-13-4-3-5-15(20)10-13)25-12-14-6-7-16(26-2)17(11-14)27-18(21)22;/h3-7,10-11,18H,8-9,12H2,1-2H3,(H2,23,24,25);1H
InChIKeySZCUEGIVNGSLFL-UHFFFAOYSA-N
MW509.31 g/mol
LogP3.96
Rot. Bonds8

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

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111394848) has the molecular formula C19H23F3IN3O2 and a molecular weight of 509.31 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111394848
Molecular FormulaC19H23F3IN3O2
Molecular Weight509.31 g/mol
Exact Mass509.08
IUPAC Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C19H22F3N3O2.HI/c1-23-19(24-9-8-13-4-3-5-15(20)10-13)25-12-14-6-7-16(26-2)17(11-14)27-18(21)22;/h3-7,10-11,18H,8-9,12H2,1-2H3,(H2,23,24,25);1H
InChIKeySZCUEGIVNGSLFL-UHFFFAOYSA-N
XLogP3.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.31
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245472
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892866
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111246125
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125593
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393530
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111394848) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCc1ccc(OC)c(OC(F)F)c1.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is SZCUEGIVNGSLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.HI/c1-23-19(24-9-8-13-4-3-5-15(20)10-13)25-12-14-6-7-16(26-2)17(11-14)27-18(21)22;/h3-7,10-11,18H,8-9,12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 509.31 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111394848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).