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

C21H30IN3O2 — CID 110018539

IUPAC1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCOCCOCc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H29N3O2.HI/c22-21(24-14-12-19-8-3-1-4-9-19)23-13-7-15-25-16-17-26-18-20-10-5-2-6-11-20;/h1-6,8-11H,7,12-18H2,(H3,22,23,24);1H
InChIKeyOPNOQCOMMWFHQI-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.37
Rot. Bonds12

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

1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 110018539) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID110018539
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCOCCOCc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H29N3O2.HI/c22-21(24-14-12-19-8-3-1-4-9-19)23-13-7-15-25-16-17-26-18-20-10-5-2-6-11-20;/h1-6,8-11H,7,12-18H2,(H3,22,23,24);1H
InChIKeyOPNOQCOMMWFHQI-UHFFFAOYSA-N
XLogP3.37
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.37
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-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018541
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
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
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111024774
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111035389
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111074310

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide (CID 110018539) is 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide is I.N/C(=N\CCCOCCOCc1ccccc1)NCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OPNOQCOMMWFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c22-21(24-14-12-19-8-3-1-4-9-19)23-13-7-15-25-16-17-26-18-20-10-5-2-6-11-20;/h1-6,8-11H,7,12-18H2,(H3,22,23,24);1H.
What are the key properties of 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide?
1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110018539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).