4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide

C20H36N8O — CID 111419689

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H36N8O/c1-4-21-20(22-15-18-24-23-17(2)25(18)3)28-13-11-26(12-14-28)16-19(29)27-9-7-5-6-8-10-27/h4-16H2,1-3H3,(H,21,22)
InChIKeyZPWVHRDHSNMRFD-UHFFFAOYSA-N
MW404.56 g/mol
LogP0.61
Rot. Bonds5

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 111419689) has the molecular formula C20H36N8O and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID111419689
Molecular FormulaC20H36N8O
Molecular Weight404.56 g/mol
Exact Mass404.30
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H36N8O/c1-4-21-20(22-15-18-24-23-17(2)25(18)3)28-13-11-26(12-14-28)16-19(29)27-9-7-5-6-8-10-27/h4-16H2,1-3H3,(H,21,22)
InChIKeyZPWVHRDHSNMRFD-UHFFFAOYSA-N
XLogP0.61
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 50.61
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111419855
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
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
ethyl 4-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163392
2-[4-[N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366601
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109403490
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 109402825
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302476
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111419647
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402824
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419914

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide (CID 111419689) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\Cc1nnc(C)n1C)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is ZPWVHRDHSNMRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8O/c1-4-21-20(22-15-18-24-23-17(2)25(18)3)28-13-11-26(12-14-28)16-19(29)27-9-7-5-6-8-10-27/h4-16H2,1-3H3,(H,21,22).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 404.56 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 111419689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).