2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C25H44IN3O3 — CID 111716833

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC1(c2cc(C)ccc2OC)CCOCC1.I
InChIInChI=1S/C25H43N3O3.HI/c1-6-24(7-2,11-14-29)18-27-23(26-8-3)28-19-25(12-15-31-16-13-25)21-17-20(4)9-10-22(21)30-5;/h9-10,17,29H,6-8,11-16,18-19H2,1-5H3,(H2,26,27,28);1H
InChIKeyITICDADLYNULFW-UHFFFAOYSA-N
MW561.55 g/mol
LogP4.41
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111716833) has the molecular formula C25H44IN3O3 and a molecular weight of 561.55 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111716833
Molecular FormulaC25H44IN3O3
Molecular Weight561.55 g/mol
Exact Mass561.24
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC1(c2cc(C)ccc2OC)CCOCC1.I
InChIInChI=1S/C25H43N3O3.HI/c1-6-24(7-2,11-14-29)18-27-23(26-8-3)28-19-25(12-15-31-16-13-25)21-17-20(4)9-10-22(21)30-5;/h9-10,17,29H,6-8,11-16,18-19H2,1-5H3,(H2,26,27,28);1H
InChIKeyITICDADLYNULFW-UHFFFAOYSA-N
XLogP4.41
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013530
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315720
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971640
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980042
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931754
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937327
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191642
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740061
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400923
2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111715845
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111854552

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111716833) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCC1(c2cc(C)ccc2OC)CCOCC1.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ITICDADLYNULFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O3.HI/c1-6-24(7-2,11-14-29)18-27-23(26-8-3)28-19-25(12-15-31-16-13-25)21-17-20(4)9-10-22(21)30-5;/h9-10,17,29H,6-8,11-16,18-19H2,1-5H3,(H2,26,27,28);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 561.55 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111716833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).