2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

C17H30IN3O2 — CID 110953833

IUPAC2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCCOCCOC.I
InChIInChI=1S/C17H29N3O2.HI/c1-3-18-17(20-15-16-9-5-4-6-10-16)19-11-7-8-12-22-14-13-21-2;/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyVHMRJEWCEVJIEF-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.80
Rot. Bonds11

About 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 110953833) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
PubChem CID110953833
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCCOCCOC.I
InChIInChI=1S/C17H29N3O2.HI/c1-3-18-17(20-15-16-9-5-4-6-10-16)19-11-7-8-12-22-14-13-21-2;/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyVHMRJEWCEVJIEF-UHFFFAOYSA-N
XLogP2.80
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.80
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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111131067
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111404809
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111404953
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111404069
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377350
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406976
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406590

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 110953833) is 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCCCOCCOC.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The InChIKey is VHMRJEWCEVJIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-3-18-17(20-15-16-9-5-4-6-10-16)19-11-7-8-12-22-14-13-21-2;/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110953833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).