1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C19H30N6O — CID 111575741

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCOC1CCCCCC1)NCCc1nnc2ccccn12
InChIInChI=1S/C19H30N6O/c1-20-19(22-13-15-26-16-8-4-2-3-5-9-16)21-12-11-18-24-23-17-10-6-7-14-25(17)18/h6-7,10,14,16H,2-5,8-9,11-13,15H2,1H3,(H2,20,21,22)
InChIKeyORTGCHFVGOLNMM-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.18
Rot. Bonds7

About 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111575741) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111575741
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCOC1CCCCCC1)NCCc1nnc2ccccn12
InChIInChI=1S/C19H30N6O/c1-20-19(22-13-15-26-16-8-4-2-3-5-9-16)21-12-11-18-24-23-17-10-6-7-14-25(17)18/h6-7,10,14,16H,2-5,8-9,11-13,15H2,1H3,(H2,20,21,22)
InChIKeyORTGCHFVGOLNMM-UHFFFAOYSA-N
XLogP2.18
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cycloheptyloxyethyl)-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111575642
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111402430
2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
1-(3-cyclopentyloxypropyl)-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014655
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111373688
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111261062
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474651
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
CID 111575134
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
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-(3,5-dimethylcyclohexyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995639
2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111769169

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111575741) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is C/N=C(\NCCOC1CCCCCC1)NCCc1nnc2ccccn12.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is ORTGCHFVGOLNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-20-19(22-13-15-26-16-8-4-2-3-5-9-16)21-12-11-18-24-23-17-10-6-7-14-25(17)18/h6-7,10,14,16H,2-5,8-9,11-13,15H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111575741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).