1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C17H32N6 — CID 111952681

IUPAC1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC1CCN(C)CC1
InChIInChI=1S/C17H32N6/c1-6-18-17(19-11-15-7-9-22(4)10-8-15)20-12-16-13(2)21-23(5)14(16)3/h15H,6-12H2,1-5H3,(H2,18,19,20)
InChIKeyZHCOFGCYDAASLJ-UHFFFAOYSA-N
MW320.49 g/mol
LogP1.43
Rot. Bonds5

About 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952681) has the molecular formula C17H32N6 and a molecular weight of 320.49 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952681
Molecular FormulaC17H32N6
Molecular Weight320.49 g/mol
Exact Mass320.27
IUPAC Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC1CCN(C)CC1
InChIInChI=1S/C17H32N6/c1-6-18-17(19-11-15-7-9-22(4)10-8-15)20-12-16-13(2)21-23(5)14(16)3/h15H,6-12H2,1-5H3,(H2,18,19,20)
InChIKeyZHCOFGCYDAASLJ-UHFFFAOYSA-N
XLogP1.43
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950939
1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951288
1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953176
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
1-ethyl-3-(2-methylcyclopropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952321
1-ethyl-3-prop-2-ynyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950612
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952988
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253
N-ethyl-3-(methoxymethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119154058
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951967
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952681) is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is ZHCOFGCYDAASLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6/c1-6-18-17(19-11-15-7-9-22(4)10-8-15)20-12-16-13(2)21-23(5)14(16)3/h15H,6-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 320.49 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).