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

C16H28IN3O2 — CID 111198733

IUPAC1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCCOCCOC.I
InChIInChI=1S/C16H27N3O2.HI/c1-17-16(19-11-12-21-14-13-20-2)18-10-6-9-15-7-4-3-5-8-15;/h3-5,7-8H,6,9-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyTXARNGSEPHURPL-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.07
Rot. Bonds10

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

1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111198733) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111198733
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCCOCCOC.I
InChIInChI=1S/C16H27N3O2.HI/c1-17-16(19-11-12-21-14-13-20-2)18-10-6-9-15-7-4-3-5-8-15;/h3-5,7-8H,6,9-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyTXARNGSEPHURPL-UHFFFAOYSA-N
XLogP2.07
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.07
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-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134479
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
1-(2-ethoxyethyl)-2-methyl-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111895474
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine
CID 111199726
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171807
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111198733) is 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccccc1)NCCOCCOC.I.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is TXARNGSEPHURPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-17-16(19-11-12-21-14-13-20-2)18-10-6-9-15-7-4-3-5-8-15;/h3-5,7-8H,6,9-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111198733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).