1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide

C18H29IN4O — CID 111341446

IUPAC1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CO)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C18H28N4O.HI/c1-3-19-18(21-13-15(2)14-23)20-10-6-11-22-12-9-16-7-4-5-8-17(16)22;/h4-5,7-9,12,15,23H,3,6,10-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyNGXCSFQITXETGP-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.83
Rot. Bonds8

About 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111341446) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111341446
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CO)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C18H28N4O.HI/c1-3-19-18(21-13-15(2)14-23)20-10-6-11-22-12-9-16-7-4-5-8-17(16)22;/h4-5,7-9,12,15,23H,3,6,10-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyNGXCSFQITXETGP-UHFFFAOYSA-N
XLogP2.83
TPSA61.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.83
H-Bond Donors ≤ 53
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

methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111341614
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341346
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111341347
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352165
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111341954
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352166
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
CID 111766117
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111342095
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341525
3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111341271
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide (CID 111341446) is 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)CO)NCCCn1ccc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is NGXCSFQITXETGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-3-19-18(21-13-15(2)14-23)20-10-6-11-22-12-9-16-7-4-5-8-17(16)22;/h4-5,7-9,12,15,23H,3,6,10-11,13-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111341446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).