4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide

C25H37IN4O3 — CID 110959502

IUPAC4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H36N4O3.HI/c1-5-26-25(29-17-15-28(16-18-29)19-20-9-7-6-8-10-20)27-14-13-21-11-12-22(30-2)24(32-4)23(21)31-3;/h6-12H,5,13-19H2,1-4H3,(H,26,27);1H
InChIKeyAPCITIGLELCOAN-UHFFFAOYSA-N
MW568.50 g/mol
LogP3.66
Rot. Bonds9

About 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110959502) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110959502
Molecular FormulaC25H37IN4O3
Molecular Weight568.50 g/mol
Exact Mass568.19
IUPAC Name4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H36N4O3.HI/c1-5-26-25(29-17-15-28(16-18-29)19-20-9-7-6-8-10-20)27-14-13-21-11-12-22(30-2)24(32-4)23(21)31-3;/h6-12H,5,13-19H2,1-4H3,(H,26,27);1H
InChIKeyAPCITIGLELCOAN-UHFFFAOYSA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959514
3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725696
ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164552
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110959517
N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983431
4-benzyl-N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110960202
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413910
N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734960
N-[5-[[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110960104
4-acetyl-N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110963439
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956186

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 110959502) is 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is APCITIGLELCOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-5-26-25(29-17-15-28(16-18-29)19-20-9-7-6-8-10-20)27-14-13-21-11-12-22(30-2)24(32-4)23(21)31-3;/h6-12H,5,13-19H2,1-4H3,(H,26,27);1H.
What are the key properties of 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).