1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide

C18H36IN5O3 — CID 111404256

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCCOCCOC.I
InChIInChI=1S/C18H35N5O3.HI/c1-6-19-18(20-8-7-10-26-13-12-25-5)21-14-17-15(2)22-23(16(17)3)9-11-24-4;/h6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyZCYJRHSXEUFYJF-UHFFFAOYSA-N
MW497.42 g/mol
LogP1.87
Rot. Bonds13

About 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111404256) has the molecular formula C18H36IN5O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111404256
Molecular FormulaC18H36IN5O3
Molecular Weight497.42 g/mol
Exact Mass497.19
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCCOCCOC.I
InChIInChI=1S/C18H35N5O3.HI/c1-6-19-18(20-8-7-10-26-13-12-25-5)21-14-17-15(2)22-23(16(17)3)9-11-24-4;/h6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyZCYJRHSXEUFYJF-UHFFFAOYSA-N
XLogP1.87
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111398609
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951269
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980353
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349057
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525049
1-cyclohexyl-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110957354
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111930019

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide (CID 111404256) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZCYJRHSXEUFYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3.HI/c1-6-19-18(20-8-7-10-26-13-12-25-5)21-14-17-15(2)22-23(16(17)3)9-11-24-4;/h6-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 1.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111404256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).