2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

C19H41IN4O — CID 111716463

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCN1CCC(C)CC1.I
InChIInChI=1S/C19H40N4O.HI/c1-5-19(6-2,10-15-24)16-22-18(20-7-3)21-11-14-23-12-8-17(4)9-13-23;/h17,24H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyAKAGYIQCJKMLPT-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.08
Rot. Bonds10

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111716463) 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-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111716463
Molecular FormulaC19H41IN4O
Molecular Weight468.47 g/mol
Exact Mass468.23
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCN1CCC(C)CC1.I
InChIInChI=1S/C19H40N4O.HI/c1-5-19(6-2,10-15-24)16-22-18(20-7-3)21-11-14-23-12-8-17(4)9-13-23;/h17,24H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyAKAGYIQCJKMLPT-UHFFFAOYSA-N
XLogP3.08
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
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-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111225240
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415707
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387254
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111715863
N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111716771
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447
1-ethyl-2-(3-methoxypropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 110973779
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111609756
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716040
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111716763
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111664583

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111716463) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCN1CCC(C)CC1.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AKAGYIQCJKMLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O.HI/c1-5-19(6-2,10-15-24)16-22-18(20-7-3)21-11-14-23-12-8-17(4)9-13-23;/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-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 468.47 g/mol, XLogP of 3.08, 10 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-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111716463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).