N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide

C20H30N8O — CID 111541252

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCC2CCCO2)N2CCN(c3ccccn3)CC2)n1C
InChIInChI=1S/C20H30N8O/c1-16-24-25-19(26(16)2)15-23-20(22-14-17-6-5-13-29-17)28-11-9-27(10-12-28)18-7-3-4-8-21-18/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H,22,23)
InChIKeyGMCMSVUBEXIXBA-UHFFFAOYSA-N
MW398.52 g/mol
LogP0.97
Rot. Bonds5

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111541252) has the molecular formula C20H30N8O and a molecular weight of 398.52 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111541252
Molecular FormulaC20H30N8O
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCC2CCCO2)N2CCN(c3ccccn3)CC2)n1C
InChIInChI=1S/C20H30N8O/c1-16-24-25-19(26(16)2)15-23-20(22-14-17-6-5-13-29-17)28-11-9-27(10-12-28)18-7-3-4-8-21-18/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H,22,23)
InChIKeyGMCMSVUBEXIXBA-UHFFFAOYSA-N
XLogP0.97
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-benzyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111493314
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111541157
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111539261
N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111541254
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111541613
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651787
N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219669
4-oxo-N-(oxolan-2-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 3248343
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111493817
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 109389372

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111541252) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide is Cc1nnc(C/N=C(\NCC2CCCO2)N2CCN(c3ccccn3)CC2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is GMCMSVUBEXIXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O/c1-16-24-25-19(26(16)2)15-23-20(22-14-17-6-5-13-29-17)28-11-9-27(10-12-28)18-7-3-4-8-21-18/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H,22,23).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 398.52 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111541252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).