2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C12H24IN5O — CID 110914357

IUPAC2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCOCC/N=C(\N)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C12H23N5O.HI/c1-9-11(10(2)17(3)16-9)5-6-14-12(13)15-7-8-18-4;/h5-8H2,1-4H3,(H3,13,14,15);1H
InChIKeyVXGGLDCNOMPDTH-UHFFFAOYSA-N
MW381.26 g/mol
LogP0.75
Rot. Bonds6

About 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 110914357) has the molecular formula C12H24IN5O and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID110914357
Molecular FormulaC12H24IN5O
Molecular Weight381.26 g/mol
Exact Mass381.10
IUPAC Name2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCOCC/N=C(\N)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C12H23N5O.HI/c1-9-11(10(2)17(3)16-9)5-6-14-12(13)15-7-8-18-4;/h5-8H2,1-4H3,(H3,13,14,15);1H
InChIKeyVXGGLDCNOMPDTH-UHFFFAOYSA-N
XLogP0.75
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 50.75
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

2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068793
2-(2-methylpropyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068805
2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111599144
2-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
2-(4-ethoxybutyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111944197
1-[2-(4-ethylphenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111435778
2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 167965198
N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111941604
N-amino-N'-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboximidamide
CID 62544146
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111213236
1-cyclohexyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068795
1-ethyl-2-hexyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111161437

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 110914357) is 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is COCC/N=C(\N)NCCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VXGGLDCNOMPDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O.HI/c1-9-11(10(2)17(3)16-9)5-6-14-12(13)15-7-8-18-4;/h5-8H2,1-4H3,(H3,13,14,15);1H.
What are the key properties of 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 381.26 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110914357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).