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

C22H37N3O2 — CID 111761491

IUPAC1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
SMILESCCCCCCN/C(=N/Cc1cccc(COC2CCOCC2)c1)NCC
InChIInChI=1S/C22H37N3O2/c1-3-5-6-7-13-24-22(23-4-2)25-17-19-9-8-10-20(16-19)18-27-21-11-14-26-15-12-21/h8-10,16,21H,3-7,11-15,17-18H2,1-2H3,(H2,23,24,25)
InChIKeyGVRYWQKHFVJMKX-UHFFFAOYSA-N
MW375.56 g/mol
LogP4.02
Rot. Bonds11

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

1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111761491) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
PubChem CID111761491
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
SMILESCCCCCCN/C(=N/Cc1cccc(COC2CCOCC2)c1)NCC
InChIInChI=1S/C22H37N3O2/c1-3-5-6-7-13-24-22(23-4-2)25-17-19-9-8-10-20(16-19)18-27-21-11-14-26-15-12-21/h8-10,16,21H,3-7,11-15,17-18H2,1-2H3,(H2,23,24,25)
InChIKeyGVRYWQKHFVJMKX-UHFFFAOYSA-N
XLogP4.02
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.02
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'}

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Related Compounds

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
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-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808671
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111767363
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111769267
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766527
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768002
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-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (CID 111761491) is 1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is CCCCCCN/C(=N/Cc1cccc(COC2CCOCC2)c1)NCC.
What is the InChIKey of 1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is GVRYWQKHFVJMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-3-5-6-7-13-24-22(23-4-2)25-17-19-9-8-10-20(16-19)18-27-21-11-14-26-15-12-21/h8-10,16,21H,3-7,11-15,17-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 375.56 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111761491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).