N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide

C15H27N7O — CID 89293473

IUPACN'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide
SMILESC/C(N)=N\Cc1cn(CC(=O)N2CCN(C(C)(C)C)CC2)nn1
InChIInChI=1S/C15H27N7O/c1-12(16)17-9-13-10-22(19-18-13)11-14(23)20-5-7-21(8-6-20)15(2,3)4/h10H,5-9,11H2,1-4H3,(H2,16,17)
InChIKeySLAYSJHVMHQDLN-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.10
Rot. Bonds4

About N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide

N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide (PubChem CID 89293473) has the molecular formula C15H27N7O and a molecular weight of 321.43 g/mol. Its IUPAC name is N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide
PubChem CID89293473
Molecular FormulaC15H27N7O
Molecular Weight321.43 g/mol
Exact Mass321.23
IUPAC NameN'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide
SMILESC/C(N)=N\Cc1cn(CC(=O)N2CCN(C(C)(C)C)CC2)nn1
InChIInChI=1S/C15H27N7O/c1-12(16)17-9-13-10-22(19-18-13)11-14(23)20-5-7-21(8-6-20)15(2,3)4/h10H,5-9,11H2,1-4H3,(H2,16,17)
InChIKeySLAYSJHVMHQDLN-UHFFFAOYSA-N
XLogP0.10
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.10
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'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide
CID 89293474
1-(4-acetylpiperazin-1-yl)-2-[4-(3-aminopropyl)triazol-1-yl]ethanone
CID 106221205
2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 106221300
2-[4-(hydroxymethyl)triazol-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62399989
2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735191
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-4-carboxamide
CID 115458891
2-[4-[(tert-butylamino)methyl]triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 66191870
2-[4-(2-hydroxyethyl)triazol-1-yl]-1-morpholin-4-ylethanone
CID 62399432
1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
CID 66192997
2-[4-(methylaminomethyl)triazol-1-yl]-1-morpholin-4-ylethanone
CID 66215849
2-[4-(aminomethyl)triazol-1-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 115459483
2-[4-(2-hydroxyethyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride
CID 53312901

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide?
The IUPAC name of N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide (CID 89293473) is N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide.
What is the SMILES notation for N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide?
The canonical SMILES for N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide is C/C(N)=N\Cc1cn(CC(=O)N2CCN(C(C)(C)C)CC2)nn1.
What is the InChIKey of N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide?
The InChIKey is SLAYSJHVMHQDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O/c1-12(16)17-9-13-10-22(19-18-13)11-14(23)20-5-7-21(8-6-20)15(2,3)4/h10H,5-9,11H2,1-4H3,(H2,16,17).
What are the key properties of N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide?
N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide has a molecular weight of 321.43 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]ethanimidamide is sourced from PubChem (CID 89293473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).