1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C19H35IN4O — CID 111652399

IUPAC1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)CCCOC)NCCc1cccc(C)c1.I
InChIInChI=1S/C19H34N4O.HI/c1-5-20-19(22-12-14-23(3)13-7-15-24-4)21-11-10-18-9-6-8-17(2)16-18;/h6,8-9,16H,5,7,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyCUKIUUZUCFSJSV-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.68
Rot. Bonds11

About 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111652399) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111652399
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)CCCOC)NCCc1cccc(C)c1.I
InChIInChI=1S/C19H34N4O.HI/c1-5-20-19(22-12-14-23(3)13-7-15-24-4)21-11-10-18-9-6-8-17(2)16-18;/h6,8-9,16H,5,7,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyCUKIUUZUCFSJSV-UHFFFAOYSA-N
XLogP2.68
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652526
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651124
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111150037
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589085
N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111650539
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651024
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652563
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111245948
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 111652399) is 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(C)CCCOC)NCCc1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CUKIUUZUCFSJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-5-20-19(22-12-14-23(3)13-7-15-24-4)21-11-10-18-9-6-8-17(2)16-18;/h6,8-9,16H,5,7,10-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111652399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).