1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide

C19H24F2IN3O2 — CID 110952323

IUPAC1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1.I
InChIInChI=1S/C19H23F2N3O2.HI/c1-3-22-19(23-12-14-7-5-4-6-8-14)24-13-15-9-10-16(25-2)17(11-15)26-18(20)21;/h4-11,18H,3,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeySZVGLMPGOKYIRE-UHFFFAOYSA-N
MW491.32 g/mol
LogP4.17
Rot. Bonds8

About 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide

1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 110952323) has the molecular formula C19H24F2IN3O2 and a molecular weight of 491.32 g/mol. Its IUPAC name is 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID110952323
Molecular FormulaC19H24F2IN3O2
Molecular Weight491.32 g/mol
Exact Mass491.09
IUPAC Name1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1.I
InChIInChI=1S/C19H23F2N3O2.HI/c1-3-22-19(23-12-14-7-5-4-6-8-14)24-13-15-9-10-16(25-2)17(11-15)26-18(20)21;/h4-11,18H,3,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeySZVGLMPGOKYIRE-UHFFFAOYSA-N
XLogP4.17
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 54.17
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-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
4-[[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875184
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111844658
1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110953853
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110953456
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192701

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide (CID 110952323) is 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SZVGLMPGOKYIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2.HI/c1-3-22-19(23-12-14-7-5-4-6-8-14)24-13-15-9-10-16(25-2)17(11-15)26-18(20)21;/h4-11,18H,3,12-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 491.32 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110952323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).