1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C18H32IN3O2 — CID 111636394

IUPAC1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CC)NCCCOCCOC.I
InChIInChI=1S/C18H31N3O2.HI/c1-4-16-9-6-7-10-17(16)15-21-18(19-5-2)20-11-8-12-23-14-13-22-3;/h6-7,9-10H,4-5,8,11-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyHKUIZWSMGWHSPE-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.98
Rot. Bonds11

About 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111636394) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111636394
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CC)NCCCOCCOC.I
InChIInChI=1S/C18H31N3O2.HI/c1-4-16-9-6-7-10-17(16)15-21-18(19-5-2)20-11-8-12-23-14-13-22-3;/h6-7,9-10H,4-5,8,11-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyHKUIZWSMGWHSPE-UHFFFAOYSA-N
XLogP2.98
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.98
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-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111404069
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405448
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404924
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406378
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111576886
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
ethyl 4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111636706
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111776715
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111636394) is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CC)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HKUIZWSMGWHSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-4-16-9-6-7-10-17(16)15-21-18(19-5-2)20-11-8-12-23-14-13-22-3;/h6-7,9-10H,4-5,8,11-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111636394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).