2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C21H31IN4O2 — CID 111053050

IUPAC2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCN(CC)CCOc1ccccc1C/N=C(\N)Nc1ccc(OC)cc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-25(5-2)14-15-27-20-9-7-6-8-17(20)16-23-21(22)24-18-10-12-19(26-3)13-11-18;/h6-13H,4-5,14-16H2,1-3H3,(H3,22,23,24);1H
InChIKeyTVGCXXCWZBOAAJ-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.96
Rot. Bonds10

About 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111053050) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111053050
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCN(CC)CCOc1ccccc1C/N=C(\N)Nc1ccc(OC)cc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-25(5-2)14-15-27-20-9-7-6-8-17(20)16-23-21(22)24-18-10-12-19(26-3)13-11-18;/h6-13H,4-5,14-16H2,1-3H3,(H3,22,23,24);1H
InChIKeyTVGCXXCWZBOAAJ-UHFFFAOYSA-N
XLogP3.96
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.96
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-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090233
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111052985
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111053102
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111083964
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053110
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111053111
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
1-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111053084
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111053050) is 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is CCN(CC)CCOc1ccccc1C/N=C(\N)Nc1ccc(OC)cc1.I.
What is the InChIKey of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is TVGCXXCWZBOAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-4-25(5-2)14-15-27-20-9-7-6-8-17(20)16-23-21(22)24-18-10-12-19(26-3)13-11-18;/h6-13H,4-5,14-16H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111053050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).