1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H34IN3O3 — CID 111763326

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-24-11-5-10-22-20(21-2)23-15-17-6-4-7-18(14-17)16-26-19-8-12-25-13-9-19;/h4,6-7,14,19H,3,5,8-13,15-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyHOENSASNXNUAEE-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.09
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111763326) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111763326
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-24-11-5-10-22-20(21-2)23-15-17-6-4-7-18(14-17)16-26-19-8-12-25-13-9-19;/h4,6-7,14,19H,3,5,8-13,15-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyHOENSASNXNUAEE-UHFFFAOYSA-N
XLogP3.09
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768805
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine
CID 111763487
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768047
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763594
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111767252
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763100
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762430
1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758821
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760970
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763994
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410028

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111763326) is 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HOENSASNXNUAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-3-24-11-5-10-22-20(21-2)23-15-17-6-4-7-18(14-17)16-26-19-8-12-25-13-9-19;/h4,6-7,14,19H,3,5,8-13,15-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111763326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).