2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

C19H35IN4O3 — CID 111897138

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCOCC.I
InChIInChI=1S/C19H34N4O3.HI/c1-7-20-19(21-11-12-26-8-2)22-14-16(23(3)4)15-9-10-17(24-5)18(13-15)25-6;/h9-10,13,16H,7-8,11-12,14H2,1-6H3,(H2,20,21,22);1H
InChIKeyZYLRXEHWZKBECO-UHFFFAOYSA-N
MW494.42 g/mol
LogP2.52
Rot. Bonds11

About 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111897138) has the molecular formula C19H35IN4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
PubChem CID111897138
Molecular FormulaC19H35IN4O3
Molecular Weight494.42 g/mol
Exact Mass494.18
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCOCC.I
InChIInChI=1S/C19H34N4O3.HI/c1-7-20-19(21-11-12-26-8-2)22-14-16(23(3)4)15-9-10-17(24-5)18(13-15)25-6;/h9-10,13,16H,7-8,11-12,14H2,1-6H3,(H2,20,21,22);1H
InChIKeyZYLRXEHWZKBECO-UHFFFAOYSA-N
XLogP2.52
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946090
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111650617
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339021
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235161
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533186
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine
CID 111379462
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138456
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189618
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
CID 110884502
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709651

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (CID 111897138) is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCOCC.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is ZYLRXEHWZKBECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3.HI/c1-7-20-19(21-11-12-26-8-2)22-14-16(23(3)4)15-9-10-17(24-5)18(13-15)25-6;/h9-10,13,16H,7-8,11-12,14H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111897138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).