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

C19H31IN4O3 — CID 110963182

IUPAC4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-5-20-19(23-12-10-22(11-13-23)15(2)24)21-9-8-16-6-7-17(25-3)18(14-16)26-4;/h6-7,14H,5,8-13H2,1-4H3,(H,20,21);1H
InChIKeyNTRSCUIGLBFCKH-UHFFFAOYSA-N
MW490.39 g/mol
LogP1.99
Rot. Bonds6

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

4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110963182) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110963182
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-5-20-19(23-12-10-22(11-13-23)15(2)24)21-9-8-16-6-7-17(25-3)18(14-16)26-4;/h6-7,14H,5,8-13H2,1-4H3,(H,20,21);1H
InChIKeyNTRSCUIGLBFCKH-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 51.99
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

ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963202
ethyl 4-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164294
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443748
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
4-acetyl-N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110963439
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378435
4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962284
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963218

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110963182) is 4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NTRSCUIGLBFCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-5-20-19(23-12-10-22(11-13-23)15(2)24)21-9-8-16-6-7-17(25-3)18(14-16)26-4;/h6-7,14H,5,8-13H2,1-4H3,(H,20,21);1H.
What are the key properties of 4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 1.99, 6 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-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).