1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide

C19H34IN3O2 — CID 110018541

IUPAC1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCOCCOCc1ccccc1.I
InChIInChI=1S/C19H33N3O2.HI/c1-2-3-4-8-12-21-19(20)22-13-9-14-23-15-16-24-17-18-10-6-5-7-11-18;/h5-7,10-11H,2-4,8-9,12-17H2,1H3,(H3,20,21,22);1H
InChIKeyOEDYZTQXWLTISB-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.71
Rot. Bonds14

About 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide

1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 110018541) has the molecular formula C19H34IN3O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID110018541
Molecular FormulaC19H34IN3O2
Molecular Weight463.40 g/mol
Exact Mass463.17
IUPAC Name1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCOCCOCc1ccccc1.I
InChIInChI=1S/C19H33N3O2.HI/c1-2-3-4-8-12-21-19(20)22-13-9-14-23-15-16-24-17-18-10-6-5-7-11-18;/h5-7,10-11H,2-4,8-9,12-17H2,1H3,(H3,20,21,22);1H
InChIKeyOEDYZTQXWLTISB-UHFFFAOYSA-N
XLogP3.71
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.71
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-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018539
1-butyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099383
2-[3-(2-methoxyethoxy)propyl]-1-octylguanidine
CID 111035798
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
2-[3-(2-phenylmethoxyethoxy)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 110018543
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018535
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide (CID 110018541) is 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide is CCCCCCN/C(N)=N/CCCOCCOCc1ccccc1.I.
What is the InChIKey of 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OEDYZTQXWLTISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.HI/c1-2-3-4-8-12-21-19(20)22-13-9-14-23-15-16-24-17-18-10-6-5-7-11-18;/h5-7,10-11H,2-4,8-9,12-17H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide?
1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 463.40 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110018541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).