4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C24H33IN4O3 — CID 110963218

IUPAC4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCc2ccccc2)c(OC)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C24H32N4O3.HI/c1-4-25-24(28-14-12-27(13-15-28)19(2)29)26-17-21-10-11-22(23(16-21)30-3)31-18-20-8-6-5-7-9-20;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,25,26);1H
InChIKeyWDLGHBLCAZNJSS-UHFFFAOYSA-N
MW552.46 g/mol
LogP3.52
Rot. Bonds7

About 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110963218) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110963218
Molecular FormulaC24H33IN4O3
Molecular Weight552.46 g/mol
Exact Mass552.16
IUPAC Name4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCc2ccccc2)c(OC)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C24H32N4O3.HI/c1-4-25-24(28-14-12-27(13-15-28)19(2)29)26-17-21-10-11-22(23(16-21)30-3)31-18-20-8-6-5-7-9-20;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,25,26);1H
InChIKeyWDLGHBLCAZNJSS-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.52
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'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
N-[5-[[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110960104
benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 110963664
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111184413
ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164502
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110959517
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960742
2-[4-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048138

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110963218) is 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OCc2ccccc2)c(OC)c1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WDLGHBLCAZNJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-4-25-24(28-14-12-27(13-15-28)19(2)29)26-17-21-10-11-22(23(16-21)30-3)31-18-20-8-6-5-7-9-20;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,25,26);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).