1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C17H31IN4O — CID 111896242

IUPAC1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCC(Cc1ccccc1)N(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-5-22-12-11-19-17(18-2)20-14-16(21(3)4)13-15-9-7-6-8-10-15;/h6-10,16H,5,11-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyDZWMXEPTQYDDJU-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.98
Rot. Bonds9

About 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111896242) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111896242
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCC(Cc1ccccc1)N(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-5-22-12-11-19-17(18-2)20-14-16(21(3)4)13-15-9-7-6-8-10-15;/h6-10,16H,5,11-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyDZWMXEPTQYDDJU-UHFFFAOYSA-N
XLogP1.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.98
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-(2,3-diphenylpropyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 109389517
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401350
1-[2-(dimethylamino)-3-phenylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405325
tert-butyl N-[2-[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884968
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710350
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408241
1-[2-(diethylamino)-3-phenylpropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228014
1-[3-[benzyl(methyl)amino]propyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896924
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613837
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243533
1-(2-ethoxyethyl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111895046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111896242) is 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCC(Cc1ccccc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is DZWMXEPTQYDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-5-22-12-11-19-17(18-2)20-14-16(21(3)4)13-15-9-7-6-8-10-15;/h6-10,16H,5,11-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111896242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).