1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

C18H33IN4O — CID 111686589

IUPAC1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1C)NCCCN(C)C.I
InChIInChI=1S/C18H32N4O.HI/c1-6-19-18(20-12-9-13-22(4)5)21-14-16(3)23-17-11-8-7-10-15(17)2;/h7-8,10-11,16H,6,9,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyUBNYAVBYWAHJDB-UHFFFAOYSA-N
MW448.39 g/mol
LogP2.89
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686589) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686589
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1C)NCCCN(C)C.I
InChIInChI=1S/C18H32N4O.HI/c1-6-19-18(20-12-9-13-22(4)5)21-14-16(3)23-17-11-8-7-10-15(17)2;/h7-8,10-11,16H,6,9,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyUBNYAVBYWAHJDB-UHFFFAOYSA-N
XLogP2.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.89
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-ethyl-3-(5-methoxypentyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686336
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686460
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111686291
2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111680429
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111687213
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111687214
1-[3-(diethylamino)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683154
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111502954
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111686482
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686569

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686589) is 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1C)NCCCN(C)C.I.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is UBNYAVBYWAHJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-6-19-18(20-12-9-13-22(4)5)21-14-16(3)23-17-11-8-7-10-15(17)2;/h7-8,10-11,16H,6,9,12-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).