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

C19H31N7 — CID 111014119

IUPAC1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCCCN1CCCCC1CN/C(=N\C)NCc1nnc2ccccn12
InChIInChI=1S/C19H31N7/c1-3-4-11-25-12-7-5-9-16(25)14-21-19(20-2)22-15-18-24-23-17-10-6-8-13-26(17)18/h6,8,10,13,16H,3-5,7,9,11-12,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyHWABDKZWGXWWKT-UHFFFAOYSA-N
MW357.51 g/mol
LogP2.05
Rot. Bonds7

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

1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111014119) has the molecular formula C19H31N7 and a molecular weight of 357.51 g/mol. Its IUPAC name is 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111014119
Molecular FormulaC19H31N7
Molecular Weight357.51 g/mol
Exact Mass357.26
IUPAC Name1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCCCN1CCCCC1CN/C(=N\C)NCc1nnc2ccccn12
InChIInChI=1S/C19H31N7/c1-3-4-11-25-12-7-5-9-16(25)14-21-19(20-2)22-15-18-24-23-17-10-6-8-13-26(17)18/h6,8,10,13,16H,3-5,7,9,11-12,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyHWABDKZWGXWWKT-UHFFFAOYSA-N
XLogP2.05
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 52.05
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

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-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
2-methyl-1-[(3-methylcyclohexyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013554
1-cyclobutyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119146293
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111789011
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111623983
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014745
4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874002
2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014136
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111637806
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111583496

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111014119) is 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCCCN1CCCCC1CN/C(=N\C)NCc1nnc2ccccn12.
What is the InChIKey of 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is HWABDKZWGXWWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7/c1-3-4-11-25-12-7-5-9-16(25)14-21-19(20-2)22-15-18-24-23-17-10-6-8-13-26(17)18/h6,8,10,13,16H,3-5,7,9,11-12,14-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 357.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111014119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).