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

C23H31N7 — CID 111414536

IUPAC1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1nnc2ccccn12)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H31N7/c1-24-23(25-14-13-22-27-26-21-8-4-7-17-30(21)22)28(2)18-19-9-11-20(12-10-19)29-15-5-3-6-16-29/h4,7-12,17H,3,5-6,13-16,18H2,1-2H3,(H,24,25)
InChIKeyLMSOXPIKLZMALS-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.97
Rot. Bonds6

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

1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111414536) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111414536
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1nnc2ccccn12)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H31N7/c1-24-23(25-14-13-22-27-26-21-8-4-7-17-30(21)22)28(2)18-19-9-11-20(12-10-19)29-15-5-3-6-16-29/h4,7-12,17H,3,5-6,13-16,18H2,1-2H3,(H,24,25)
InChIKeyLMSOXPIKLZMALS-UHFFFAOYSA-N
XLogP2.97
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306883
1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299742
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306136
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694815
1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 86781188
4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111165501
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
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111283160
N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111421413
2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111575741

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111414536) is 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is C/N=C(/NCCc1nnc2ccccn12)N(C)Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is LMSOXPIKLZMALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c1-24-23(25-14-13-22-27-26-21-8-4-7-17-30(21)22)28(2)18-19-9-11-20(12-10-19)29-15-5-3-6-16-29/h4,7-12,17H,3,5-6,13-16,18H2,1-2H3,(H,24,25).
What are the key properties of 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 405.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111414536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).