2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C19H25F2IN4O2 — CID 111192701

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCCc1ccccn1.I
InChIInChI=1S/C19H24F2N4O2.HI/c1-3-22-19(24-11-9-15-6-4-5-10-23-15)25-13-14-7-8-16(26-2)17(12-14)27-18(20)21;/h4-8,10,12,18H,3,9,11,13H2,1-2H3,(H2,22,24,25);1H
InChIKeyBESCREUTIAMEPL-UHFFFAOYSA-N
MW506.34 g/mol
LogP3.61
Rot. Bonds9

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

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192701) has the molecular formula C19H25F2IN4O2 and a molecular weight of 506.34 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111192701
Molecular FormulaC19H25F2IN4O2
Molecular Weight506.34 g/mol
Exact Mass506.10
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCCc1ccccn1.I
InChIInChI=1S/C19H24F2N4O2.HI/c1-3-22-19(24-11-9-15-6-4-5-10-23-15)25-13-14-7-8-16(26-2)17(12-14)27-18(20)21;/h4-8,10,12,18H,3,9,11,13H2,1-2H3,(H2,22,24,25);1H
InChIKeyBESCREUTIAMEPL-UHFFFAOYSA-N
XLogP3.61
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 53.61
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

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193178
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111708615
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191505
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191622
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111782076

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192701) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCCc1ccccn1.I.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is BESCREUTIAMEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2.HI/c1-3-22-19(24-11-9-15-6-4-5-10-23-15)25-13-14-7-8-16(26-2)17(12-14)27-18(20)21;/h4-8,10,12,18H,3,9,11,13H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 506.34 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).