2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C17H28N8 — CID 109404519

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCn1cnnc1CC
InChIInChI=1S/C17H28N8/c1-5-15-23-21-13-25(15)11-10-19-17(18-6-2)20-12-14-8-7-9-16(22-14)24(3)4/h7-9,13H,5-6,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyCNRGWENKLKAGGJ-UHFFFAOYSA-N
MW344.47 g/mol
LogP1.06
Rot. Bonds8

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 109404519) has the molecular formula C17H28N8 and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID109404519
Molecular FormulaC17H28N8
Molecular Weight344.47 g/mol
Exact Mass344.24
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCn1cnnc1CC
InChIInChI=1S/C17H28N8/c1-5-15-23-21-13-25(15)11-10-19-17(18-6-2)20-12-14-8-7-9-16(22-14)24(3)4/h7-9,13H,5-6,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyCNRGWENKLKAGGJ-UHFFFAOYSA-N
XLogP1.06
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 51.06
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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699381
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 109402595
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701598
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491239
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 109406993

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 109404519) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NCCn1cnnc1CC.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is CNRGWENKLKAGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8/c1-5-15-23-21-13-25(15)11-10-19-17(18-6-2)20-12-14-8-7-9-16(22-14)24(3)4/h7-9,13H,5-6,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 344.47 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 109404519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).