2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C18H33IN4O — CID 111005638

IUPAC2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)CC)NCCOc1ccccc1.I
InChIInChI=1S/C18H32N4O.HI/c1-4-19-18(20-13-10-15-22(5-2)6-3)21-14-16-23-17-11-8-7-9-12-17;/h7-9,11-12H,4-6,10,13-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyJSLUMNYSEFWCFP-UHFFFAOYSA-N
MW448.39 g/mol
LogP2.97
Rot. Bonds11

About 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111005638) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111005638
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)CC)NCCOc1ccccc1.I
InChIInChI=1S/C18H32N4O.HI/c1-4-19-18(20-13-10-15-22(5-2)6-3)21-14-16-23-17-11-8-7-9-12-17;/h7-9,11-12H,4-6,10,13-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyJSLUMNYSEFWCFP-UHFFFAOYSA-N
XLogP2.97
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.97
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

2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
1-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005999
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005993
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111006059
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005538
2-[3-(diethylamino)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897154
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941028
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005539

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111005638) is 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCCN(CC)CC)NCCOc1ccccc1.I.
What is the InChIKey of 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is JSLUMNYSEFWCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-4-19-18(20-13-10-15-22(5-2)6-3)21-14-16-23-17-11-8-7-9-12-17;/h7-9,11-12H,4-6,10,13-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111005638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).