2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C19H41IN4O — CID 111715863

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC(C)CN1CCCC1.I
InChIInChI=1S/C19H40N4O.HI/c1-5-19(6-2,10-13-24)16-22-18(20-7-3)21-14-17(4)15-23-11-8-9-12-23;/h17,24H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyQGISHBZGQLRFEF-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.08
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111715863) has the molecular formula C19H41IN4O and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111715863
Molecular FormulaC19H41IN4O
Molecular Weight468.47 g/mol
Exact Mass468.23
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC(C)CN1CCCC1.I
InChIInChI=1S/C19H40N4O.HI/c1-5-19(6-2,10-13-24)16-22-18(20-7-3)21-14-17(4)15-23-11-8-9-12-23;/h17,24H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyQGISHBZGQLRFEF-UHFFFAOYSA-N
XLogP3.08
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-2-(2-methylpropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111181088
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111605270
1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929920
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111716463
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111716423
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 109419597
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111655240
1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259976
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111716763
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111716285
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111715863) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCC(C)CN1CCCC1.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is QGISHBZGQLRFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O.HI/c1-5-19(6-2,10-13-24)16-22-18(20-7-3)21-14-17(4)15-23-11-8-9-12-23;/h17,24H,5-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 468.47 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111715863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).