4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C17H28IN5O2 — CID 110962304

IUPAC4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-4-18-17(22-11-9-21(10-12-22)14(3)23)20-13-15-7-6-8-19-16(15)24-5-2;/h6-8H,4-5,9-13H2,1-3H3,(H,18,20);1H
InChIKeyBFECWZVARBIUQR-UHFFFAOYSA-N
MW461.35 g/mol
LogP1.73
Rot. Bonds5

About 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110962304) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110962304
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Name4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-4-18-17(22-11-9-21(10-12-22)14(3)23)20-13-15-7-6-8-19-16(15)24-5-2;/h6-8H,4-5,9-13H2,1-3H3,(H,18,20);1H
InChIKeyBFECWZVARBIUQR-UHFFFAOYSA-N
XLogP1.73
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301837
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145375
(3R)-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551488
4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962732
methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254680
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166730
N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168324
N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165228
4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110959703

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110962304) is 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is BFECWZVARBIUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-4-18-17(22-11-9-21(10-12-22)14(3)23)20-13-15-7-6-8-19-16(15)24-5-2;/h6-8H,4-5,9-13H2,1-3H3,(H,18,20);1H.
What are the key properties of 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).