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

C14H27IN4OS — CID 111225048

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCCc1nc(C)cs1.I
InChIInChI=1S/C14H26N4OS.HI/c1-4-19-10-6-9-17-14(15-3)16-8-5-7-13-18-12(2)11-20-13;/h11H,4-10H2,1-3H3,(H2,15,16,17);1H
InChIKeyCNMSJAWZEHXPMM-UHFFFAOYSA-N
MW426.37 g/mol
LogP2.59
Rot. Bonds9

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

1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111225048) has the molecular formula C14H27IN4OS and a molecular weight of 426.37 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111225048
Molecular FormulaC14H27IN4OS
Molecular Weight426.37 g/mol
Exact Mass426.10
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCCc1nc(C)cs1.I
InChIInChI=1S/C14H26N4OS.HI/c1-4-19-10-6-9-17-14(15-3)16-8-5-7-13-18-12(2)11-20-13;/h11H,4-10H2,1-3H3,(H2,15,16,17);1H
InChIKeyCNMSJAWZEHXPMM-UHFFFAOYSA-N
XLogP2.59
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyethyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110941757
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
1-(3-ethoxypropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687880
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111399221
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373831
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111406102
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111680751
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111197400
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651301
1-(3-ethoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111225160

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111225048) is 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCCCc1nc(C)cs1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is CNMSJAWZEHXPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS.HI/c1-4-19-10-6-9-17-14(15-3)16-8-5-7-13-18-12(2)11-20-13;/h11H,4-10H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 426.37 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111225048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).