1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C16H31IN4O2S — CID 111406102

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)cs1)NCCCOCCOC.I
InChIInChI=1S/C16H30N4O2S.HI/c1-4-17-16(19-9-6-10-22-12-11-21-3)18-8-5-7-15-20-14(2)13-23-15;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyUZGIWQHEEFEOCX-UHFFFAOYSA-N
MW470.42 g/mol
LogP2.61
Rot. Bonds12

About 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111406102) has the molecular formula C16H31IN4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111406102
Molecular FormulaC16H31IN4O2S
Molecular Weight470.42 g/mol
Exact Mass470.12
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)cs1)NCCCOCCOC.I
InChIInChI=1S/C16H30N4O2S.HI/c1-4-17-16(19-9-6-10-22-12-11-21-3)18-8-5-7-15-20-14(2)13-23-15;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyUZGIWQHEEFEOCX-UHFFFAOYSA-N
XLogP2.61
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111693554
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651513
1-ethyl-3-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111971826
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797919
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111215264
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111225048
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925897
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111406102) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C)cs1)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is UZGIWQHEEFEOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S.HI/c1-4-17-16(19-9-6-10-22-12-11-21-3)18-8-5-7-15-20-14(2)13-23-15;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 470.42 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111406102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).