4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide

C20H33IN4O2 — CID 110962284

IUPAC4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC(C)C)cc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-21-20(24-14-12-23(13-15-24)17(4)25)22-11-10-18-6-8-19(9-7-18)26-16(2)3;/h6-9,16H,5,10-15H2,1-4H3,(H,21,22);1H
InChIKeyVSNXSHIDAFZCOR-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.76
Rot. Bonds6

About 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110962284) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110962284
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC(C)C)cc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-21-20(24-14-12-23(13-15-24)17(4)25)22-11-10-18-6-8-19(9-7-18)26-16(2)3;/h6-9,16H,5,10-15H2,1-4H3,(H,21,22);1H
InChIKeyVSNXSHIDAFZCOR-UHFFFAOYSA-N
XLogP2.76
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020
N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207106
4-acetyl-N-ethyl-N'-[2-(4-phenylmethoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110962871
4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110963164
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963202
N-[4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110955547
4-acetyl-N-ethyl-N'-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide
CID 110963723
4-acetyl-N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962698
1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110943049
4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962823
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-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 110962284) is 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(OC(C)C)cc1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VSNXSHIDAFZCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-5-21-20(24-14-12-23(13-15-24)17(4)25)22-11-10-18-6-8-19(9-7-18)26-16(2)3;/h6-9,16H,5,10-15H2,1-4H3,(H,21,22);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).