N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide

C18H32N8O — CID 111419855

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C18H32N8O/c1-15-21-22-16(23(15)3)13-20-18(19-2)26-11-9-24(10-12-26)14-17(27)25-7-5-4-6-8-25/h4-14H2,1-3H3,(H,19,20)
InChIKeyUYSWGCCYQMZUFJ-UHFFFAOYSA-N
MW376.51 g/mol
LogP-0.17
Rot. Bonds4

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide (PubChem CID 111419855) has the molecular formula C18H32N8O and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
PubChem CID111419855
Molecular FormulaC18H32N8O
Molecular Weight376.51 g/mol
Exact Mass376.27
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C18H32N8O/c1-15-21-22-16(23(15)3)13-20-18(19-2)26-11-9-24(10-12-26)14-17(27)25-7-5-4-6-8-25/h4-14H2,1-3H3,(H,19,20)
InChIKeyUYSWGCCYQMZUFJ-UHFFFAOYSA-N
XLogP-0.17
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367151
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111419689
ethyl 4-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164036
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367048
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119134014
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111520823
4-[(4-chlorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111325594
N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
CID 111419899
ethyl 1-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156840
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111347571
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378669
4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361032

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide (CID 111419855) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide is C/N=C(\NCc1nnc(C)n1C)N1CCN(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide?
The InChIKey is UYSWGCCYQMZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N8O/c1-15-21-22-16(23(15)3)13-20-18(19-2)26-11-9-24(10-12-26)14-17(27)25-7-5-4-6-8-25/h4-14H2,1-3H3,(H,19,20).
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide has a molecular weight of 376.51 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111419855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).