3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C23H35IN4O3 — CID 111273156

IUPAC3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)N(C)CCOc1ccccc1.I
InChIInChI=1S/C23H34N4O3.HI/c1-24-23(27(4)14-15-30-19-10-8-7-9-11-19)25-17-20(26(2)3)18-12-13-21(28-5)22(16-18)29-6;/h7-13,16,20H,14-15,17H2,1-6H3,(H,24,25);1H
InChIKeyYSMSZKFPQBONIO-UHFFFAOYSA-N
MW542.46 g/mol
LogP3.51
Rot. Bonds10

About 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111273156) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111273156
Molecular FormulaC23H35IN4O3
Molecular Weight542.46 g/mol
Exact Mass542.18
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)N(C)CCOc1ccccc1.I
InChIInChI=1S/C23H34N4O3.HI/c1-24-23(27(4)14-15-30-19-10-8-7-9-11-19)25-17-20(26(2)3)18-12-13-21(28-5)22(16-18)29-6;/h7-13,16,20H,14-15,17H2,1-6H3,(H,24,25);1H
InChIKeyYSMSZKFPQBONIO-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-phenoxypropanamide
CID 112504169
3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273511
3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274446
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111274047
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856713
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241858
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111273156) is 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is YSMSZKFPQBONIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-24-23(27(4)14-15-30-19-10-8-7-9-11-19)25-17-20(26(2)3)18-12-13-21(28-5)22(16-18)29-6;/h7-13,16,20H,14-15,17H2,1-6H3,(H,24,25);1H.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111273156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).