1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide

C17H32IN5O2 — CID 111783796

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCCOCC1CCCO1.I
InChIInChI=1S/C17H31N5O2.HI/c1-14-12-15(2)22(21-14)9-5-7-19-17(18-3)20-8-11-23-13-16-6-4-10-24-16;/h12,16H,4-11,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyDMCYHWXEDFSRFN-UHFFFAOYSA-N
MW465.38 g/mol
LogP1.87
Rot. Bonds9

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111783796) has the molecular formula C17H32IN5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
PubChem CID111783796
Molecular FormulaC17H32IN5O2
Molecular Weight465.38 g/mol
Exact Mass465.16
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCCOCC1CCCO1.I
InChIInChI=1S/C17H31N5O2.HI/c1-14-12-15(2)22(21-14)9-5-7-19-17(18-3)20-8-11-23-13-16-6-4-10-24-16;/h12,16H,4-11,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyDMCYHWXEDFSRFN-UHFFFAOYSA-N
XLogP1.87
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 51.87
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

1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407768
1-(3-cyclohexyloxypropyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280601
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967940
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111519278

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide (CID 111783796) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide is C/N=C(/NCCCn1nc(C)cc1C)NCCOCC1CCCO1.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is DMCYHWXEDFSRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2.HI/c1-14-12-15(2)22(21-14)9-5-7-19-17(18-3)20-8-11-23-13-16-6-4-10-24-16;/h12,16H,4-11,13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111783796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).