2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

C24H33N7 — CID 111769039

IUPAC2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nnc2ccccn12)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C24H33N7/c1-25-24(26-14-7-9-23-29-28-22-8-3-6-17-31(22)23)27-18-20-10-12-21(13-11-20)19-30-15-4-2-5-16-30/h3,6,8,10-13,17H,2,4-5,7,9,14-16,18-19H2,1H3,(H2,25,26,27)
InChIKeyIKIVBXMGPFUDEB-UHFFFAOYSA-N
MW419.58 g/mol
LogP3.01
Rot. Bonds8

About 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111769039) has the molecular formula C24H33N7 and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
PubChem CID111769039
Molecular FormulaC24H33N7
Molecular Weight419.58 g/mol
Exact Mass419.28
IUPAC Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nnc2ccccn12)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C24H33N7/c1-25-24(26-14-7-9-23-29-28-22-8-3-6-17-31(22)23)27-18-20-10-12-21(13-11-20)19-30-15-4-2-5-16-30/h3,6,8,10-13,17H,2,4-5,7,9,14-16,18-19H2,1H3,(H2,25,26,27)
InChIKeyIKIVBXMGPFUDEB-UHFFFAOYSA-N
XLogP3.01
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 53.01
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-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111411907
2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111769169
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767370
2-methyl-1-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411199
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111767438
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764603
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111764697
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111549518

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111769039) is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is C/N=C(/NCCCc1nnc2ccccn12)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The InChIKey is IKIVBXMGPFUDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7/c1-25-24(26-14-7-9-23-29-28-22-8-3-6-17-31(22)23)27-18-20-10-12-21(13-11-20)19-30-15-4-2-5-16-30/h3,6,8,10-13,17H,2,4-5,7,9,14-16,18-19H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 419.58 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111769039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).