1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C21H28N8 — CID 111013109

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccc(N2CCCCCC2)nc1)NCc1nnc2ccccn12
InChIInChI=1S/C21H28N8/c1-22-21(25-16-20-27-26-19-8-4-7-13-29(19)20)24-15-17-9-10-18(23-14-17)28-11-5-2-3-6-12-28/h4,7-10,13-14H,2-3,5-6,11-12,15-16H2,1H3,(H2,22,24,25)
InChIKeyUAWRKOWPULSWNE-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.37
Rot. Bonds5

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111013109) has the molecular formula C21H28N8 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111013109
Molecular FormulaC21H28N8
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccc(N2CCCCCC2)nc1)NCc1nnc2ccccn12
InChIInChI=1S/C21H28N8/c1-22-21(25-16-20-27-26-19-8-4-7-13-29(19)20)24-15-17-9-10-18(23-14-17)28-11-5-2-3-6-12-28/h4,7-10,13-14H,2-3,5-6,11-12,15-16H2,1H3,(H2,22,24,25)
InChIKeyUAWRKOWPULSWNE-UHFFFAOYSA-N
XLogP2.37
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.37
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-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015156
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015097
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111791499
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111135667
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016521
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111411907
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111201127
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013349

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111013109) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1ccc(N2CCCCCC2)nc1)NCc1nnc2ccccn12.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is UAWRKOWPULSWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8/c1-22-21(25-16-20-27-26-19-8-4-7-13-29(19)20)24-15-17-9-10-18(23-14-17)28-11-5-2-3-6-12-28/h4,7-10,13-14H,2-3,5-6,11-12,15-16H2,1H3,(H2,22,24,25).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 392.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111013109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).