1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine

C20H26N8 — CID 119934071

IUPAC1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/CC2CCCN(c3nccn4cnnc34)C2)c1
InChIInChI=1S/C20H26N8/c1-2-15-5-3-7-17(11-15)25-20(21)23-12-16-6-4-9-27(13-16)18-19-26-24-14-28(19)10-8-22-18/h3,5,7-8,10-11,14,16H,2,4,6,9,12-13H2,1H3,(H3,21,23,25)
InChIKeyMIXHPFRDILSULP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.33
Rot. Bonds5

About 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine

1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine (PubChem CID 119934071) has the molecular formula C20H26N8 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine
PubChem CID119934071
Molecular FormulaC20H26N8
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/CC2CCCN(c3nccn4cnnc34)C2)c1
InChIInChI=1S/C20H26N8/c1-2-15-5-3-7-17(11-15)25-20(21)23-12-16-6-4-9-27(13-16)18-19-26-24-14-28(19)10-8-22-18/h3,5,7-8,10-11,14,16H,2,4,6,9,12-13H2,1H3,(H3,21,23,25)
InChIKeyMIXHPFRDILSULP-UHFFFAOYSA-N
XLogP2.33
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyl-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119934052
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine
CID 111084695
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041222
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111817135
1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810814
(3R)-N-(3-ethylphenyl)-1-thieno[3,2-c]pyridin-4-ylpiperidine-3-carboxamide
CID 92885146
1-(3-propan-2-ylphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086361
(3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide
CID 98800843
(3S)-N-(3-ethylphenyl)-1-(3-phenoxypyrazin-2-yl)piperidine-3-carboxamide
CID 95050447
8-(4-chloro-3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 114682577

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine (CID 119934071) is 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine is CCc1cccc(N/C(N)=N/CC2CCCN(c3nccn4cnnc34)C2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine?
The InChIKey is MIXHPFRDILSULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8/c1-2-15-5-3-7-17(11-15)25-20(21)23-12-16-6-4-9-27(13-16)18-19-26-24-14-28(19)10-8-22-18/h3,5,7-8,10-11,14,16H,2,4,6,9,12-13H2,1H3,(H3,21,23,25).
What are the key properties of 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine?
1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 119934071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).