2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C22H27N7O — CID 111015097

IUPAC2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C22H27N7O/c1-23-22(25-16-20-27-26-19-7-3-6-14-29(19)20)24-15-17-8-10-18(11-9-17)21(30)28-12-4-2-5-13-28/h3,6-11,14H,2,4-5,12-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyHYICVOIJIHIYPF-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.22
Rot. Bonds5

About 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111015097) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111015097
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C22H27N7O/c1-23-22(25-16-20-27-26-19-7-3-6-14-29(19)20)24-15-17-8-10-18(11-9-17)21(30)28-12-4-2-5-13-28/h3,6-11,14H,2,4-5,12-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyHYICVOIJIHIYPF-UHFFFAOYSA-N
XLogP2.22
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111013075
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
ethyl 4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111013274
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013109
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-[(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-[(4-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014902
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014516
1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110918753

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111015097) is 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1nnc2ccccn12.
What is the InChIKey of 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is HYICVOIJIHIYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-23-22(25-16-20-27-26-19-7-3-6-14-29(19)20)24-15-17-8-10-18(11-9-17)21(30)28-12-4-2-5-13-28/h3,6-11,14H,2,4-5,12-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 405.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111015097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).