1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

C20H34IN3O2 — CID 111944560

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-3-24-14-8-7-13-22-20(21-2)23-16-18-12-9-15-25-19(18)17-10-5-4-6-11-17;/h4-6,10-11,18-19H,3,7-9,12-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyFLGKBMZHTRNGGZ-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.75
Rot. Bonds9

About 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111944560) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111944560
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-3-24-14-8-7-13-22-20(21-2)23-16-18-12-9-15-25-19(18)17-10-5-4-6-11-17;/h4-6,10-11,18-19H,3,7-9,12-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyFLGKBMZHTRNGGZ-UHFFFAOYSA-N
XLogP3.75
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.75
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

2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111644022
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620168
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620800
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111956986
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111196830

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111944560) is 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCC1CCCOC1c1ccccc1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is FLGKBMZHTRNGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-3-24-14-8-7-13-22-20(21-2)23-16-18-12-9-15-25-19(18)17-10-5-4-6-11-17;/h4-6,10-11,18-19H,3,7-9,12-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111944560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).