1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C15H29IN6O2S — CID 111953796

IUPAC1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C15H28N6O2S.HI/c1-4-16-15(18-12-14-5-8-19-20(14)2)17-11-13-6-9-21(10-7-13)24(3,22)23;/h5,8,13H,4,6-7,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyHRFQWYWKTIVYBQ-UHFFFAOYSA-N
MW484.41 g/mol
LogP0.76
Rot. Bonds6

About 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111953796) has the molecular formula C15H29IN6O2S and a molecular weight of 484.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111953796
Molecular FormulaC15H29IN6O2S
Molecular Weight484.41 g/mol
Exact Mass484.11
IUPAC Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C15H28N6O2S.HI/c1-4-16-15(18-12-14-5-8-19-20(14)2)17-11-13-6-9-21(10-7-13)24(3,22)23;/h5,8,13H,4,6-7,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyHRFQWYWKTIVYBQ-UHFFFAOYSA-N
XLogP0.76
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956342
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111954580
1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955764
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111198033
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954717
4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875449
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111890268
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111576035
tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111956393

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111953796) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HRFQWYWKTIVYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2S.HI/c1-4-16-15(18-12-14-5-8-19-20(14)2)17-11-13-6-9-21(10-7-13)24(3,22)23;/h5,8,13H,4,6-7,9-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 484.41 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111953796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).