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

C20H25N7O — CID 111013149

IUPAC1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccnc(OC2CCCC2)c1)NCc1nnc2ccccn12
InChIInChI=1S/C20H25N7O/c1-21-20(24-14-18-26-25-17-8-4-5-11-27(17)18)23-13-15-9-10-22-19(12-15)28-16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13-14H2,1H3,(H2,21,23,24)
InChIKeyFFWIKHVXQFKAOD-UHFFFAOYSA-N
MW379.47 g/mol
LogP2.31
Rot. Bonds6

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

1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111013149) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111013149
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccnc(OC2CCCC2)c1)NCc1nnc2ccccn12
InChIInChI=1S/C20H25N7O/c1-21-20(24-14-18-26-25-17-8-4-5-11-27(17)18)23-13-15-9-10-22-19(12-15)28-16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13-14H2,1H3,(H2,21,23,24)
InChIKeyFFWIKHVXQFKAOD-UHFFFAOYSA-N
XLogP2.31
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.31
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
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014355
1-cyclobutyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119146293
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376084
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977016
1-[(2-cyclobutyloxy-4-pyridinyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 86781351
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376083
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954374
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973205
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895593
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260178

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111013149) is 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1ccnc(OC2CCCC2)c1)NCc1nnc2ccccn12.
What is the InChIKey of 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is FFWIKHVXQFKAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-21-20(24-14-18-26-25-17-8-4-5-11-27(17)18)23-13-15-9-10-22-19(12-15)28-16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13-14H2,1H3,(H2,21,23,24).
What are the key properties of 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 379.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111013149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).