3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C23H34IN3O3 — CID 111273548

IUPAC3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N/C)N(C)CCOc2ccccc2)c1.I
InChIInChI=1S/C23H33N3O3.HI/c1-4-27-15-16-28-19-21-10-8-9-20(17-21)18-25-23(24-2)26(3)13-14-29-22-11-6-5-7-12-22;/h5-12,17H,4,13-16,18-19H2,1-3H3,(H,24,25);1H
InChIKeyFXGDUSLSASDIIP-UHFFFAOYSA-N
MW527.45 g/mol
LogP3.94
Rot. Bonds12

About 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111273548) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111273548
Molecular FormulaC23H34IN3O3
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N/C)N(C)CCOc2ccccc2)c1.I
InChIInChI=1S/C23H33N3O3.HI/c1-4-27-15-16-28-19-21-10-8-9-20(17-21)18-25-23(24-2)26(3)13-14-29-22-11-6-5-7-12-22;/h5-12,17H,4,13-16,18-19H2,1-3H3,(H,24,25);1H
InChIKeyFXGDUSLSASDIIP-UHFFFAOYSA-N
XLogP3.94
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
3-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111273062
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
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274227
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110915556
4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111274343
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111308049
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-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111273548) is 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCOCCOCc1cccc(CN/C(=N/C)N(C)CCOc2ccccc2)c1.I.
What is the InChIKey of 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is FXGDUSLSASDIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-4-27-15-16-28-19-21-10-8-9-20(17-21)18-25-23(24-2)26(3)13-14-29-22-11-6-5-7-12-22;/h5-12,17H,4,13-16,18-19H2,1-3H3,(H,24,25);1H.
What are the key properties of 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111273548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).