1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C19H35IN4O2 — CID 111245580

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCCN(C)CC)cc1OCC.I
InChIInChI=1S/C19H34N4O2.HI/c1-6-23(5)14-13-22-19(20-4)21-12-11-16-9-10-17(24-7-2)18(15-16)25-8-3;/h9-10,15H,6-8,11-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyNRFSPWVGVXVABL-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.76
Rot. Bonds11

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111245580) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111245580
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCCN(C)CC)cc1OCC.I
InChIInChI=1S/C19H34N4O2.HI/c1-6-23(5)14-13-22-19(20-4)21-12-11-16-9-10-17(24-7-2)18(15-16)25-8-3;/h9-10,15H,6-8,11-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyNRFSPWVGVXVABL-UHFFFAOYSA-N
XLogP2.76
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111246046
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111246260
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610043
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171171
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111213132
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111246527
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245766
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246360
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111783199

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111245580) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is CCOc1ccc(CCN/C(=N/C)NCCN(C)CC)cc1OCC.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NRFSPWVGVXVABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-6-23(5)14-13-22-19(20-4)21-12-11-16-9-10-17(24-7-2)18(15-16)25-8-3;/h9-10,15H,6-8,11-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111245580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).