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

C20H34IN3O2 — CID 111808671

IUPAC1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1cccc(COC2CCOCC2)c1.I
InChIInChI=1S/C20H33N3O2.HI/c1-2-3-4-5-11-22-20(21)23-15-17-7-6-8-18(14-17)16-25-19-9-12-24-13-10-19;/h6-8,14,19H,2-5,9-13,15-16H2,1H3,(H3,21,22,23);1H
InChIKeyISPDOJPTSPOHLC-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.98
Rot. Bonds10

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

1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111808671) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111808671
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1cccc(COC2CCOCC2)c1.I
InChIInChI=1S/C20H33N3O2.HI/c1-2-3-4-5-11-22-20(21)23-15-17-7-6-8-18(14-17)16-25-19-9-12-24-13-10-19;/h6-8,14,19H,2-5,9-13,15-16H2,1H3,(H3,21,22,23);1H
InChIKeyISPDOJPTSPOHLC-UHFFFAOYSA-N
XLogP3.98
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.98
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

1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808625
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111808676
1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763994
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808649
1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111759033
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide
CID 86779296
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111808671) is 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCCCCN/C(N)=N/Cc1cccc(COC2CCOCC2)c1.I.
What is the InChIKey of 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ISPDOJPTSPOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-2-3-4-5-11-22-20(21)23-15-17-7-6-8-18(14-17)16-25-19-9-12-24-13-10-19;/h6-8,14,19H,2-5,9-13,15-16H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111808671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).