4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C21H35IN4O3 — CID 110963202

IUPAC4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC)c(OCC)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-5-22-21(25-14-12-24(13-15-25)17(4)26)23-11-10-18-8-9-19(27-6-2)20(16-18)28-7-3;/h8-9,16H,5-7,10-15H2,1-4H3,(H,22,23);1H
InChIKeyXJCFZRAQUFXOHJ-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.77
Rot. Bonds8

About 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110963202) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110963202
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Name4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC)c(OCC)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-5-22-21(25-14-12-24(13-15-25)17(4)26)23-11-10-18-8-9-19(27-6-2)20(16-18)28-7-3;/h8-9,16H,5-7,10-15H2,1-4H3,(H,22,23);1H
InChIKeyXJCFZRAQUFXOHJ-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.77
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'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962284
N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111826088
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110963164
4-acetyl-N-ethyl-N'-[2-(4-phenylmethoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110962871
ethyl 4-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164294
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
CID 111026082
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963218
4-acetyl-N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110963439

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110963202) is 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(OCC)c(OCC)c1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is XJCFZRAQUFXOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-5-22-21(25-14-12-24(13-15-25)17(4)26)23-11-10-18-8-9-19(27-6-2)20(16-18)28-7-3;/h8-9,16H,5-7,10-15H2,1-4H3,(H,22,23);1H.
What are the key properties of 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).