3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C20H28IN3O2 — CID 111274446

IUPAC3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-21-20(22-14-13-17-9-7-8-12-19(17)24-3)23(2)15-16-25-18-10-5-4-6-11-18;/h4-12H,13-16H2,1-3H3,(H,21,22);1H
InChIKeyPEOBWZAOSSZPGE-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.44
Rot. Bonds8

About 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274446) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274446
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-21-20(22-14-13-17-9-7-8-12-19(17)24-3)23(2)15-16-25-18-10-5-4-6-11-18;/h4-12H,13-16H2,1-3H3,(H,21,22);1H
InChIKeyPEOBWZAOSSZPGE-UHFFFAOYSA-N
XLogP3.44
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111274047
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111273542
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111513951
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274392
3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273156
3-[(2-methoxyphenyl)methyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 38147914
N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111273954

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274446) is 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccccc1OC)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is PEOBWZAOSSZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-21-20(22-14-13-17-9-7-8-12-19(17)24-3)23(2)15-16-25-18-10-5-4-6-11-18;/h4-12H,13-16H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).