2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide

C23H42IN3O3 — CID 111717685

IUPAC2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C23H41N3O3.HI/c1-6-24-23(25-13-12-22(19(4)5)29-8-3)26-17-20-10-9-11-21(16-20)18-28-15-14-27-7-2;/h9-11,16,19,22H,6-8,12-15,17-18H2,1-5H3,(H2,24,25,26);1H
InChIKeyYWQDAXVOCJFNHR-UHFFFAOYSA-N
MW535.51 g/mol
LogP4.36
Rot. Bonds15

About 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (PubChem CID 111717685) has the molecular formula C23H42IN3O3 and a molecular weight of 535.51 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
PubChem CID111717685
Molecular FormulaC23H42IN3O3
Molecular Weight535.51 g/mol
Exact Mass535.23
IUPAC Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C23H41N3O3.HI/c1-6-24-23(25-13-12-22(19(4)5)29-8-3)26-17-20-10-9-11-21(16-20)18-28-15-14-27-7-2;/h9-11,16,19,22H,6-8,12-15,17-18H2,1-5H3,(H2,24,25,26);1H
InChIKeyYWQDAXVOCJFNHR-UHFFFAOYSA-N
XLogP4.36
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
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

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111718210
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942662
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111135717
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111717935
1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965336
3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941644
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863685
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544312
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718886

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (CID 111717685) is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(COCCOCC)c1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The InChIKey is YWQDAXVOCJFNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O3.HI/c1-6-24-23(25-13-12-22(19(4)5)29-8-3)26-17-20-10-9-11-21(16-20)18-28-15-14-27-7-2;/h9-11,16,19,22H,6-8,12-15,17-18H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide has a molecular weight of 535.51 g/mol, XLogP of 4.36, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111717685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).