4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide

C20H34IN5O — CID 110963910

IUPAC4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(Nc1ccccc1)C(C)C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-21-20(25-13-11-24(12-14-25)17(4)26)22-15-19(16(2)3)23-18-9-7-6-8-10-18;/h6-10,16,19,23H,5,11-15H2,1-4H3,(H,21,22);1H
InChIKeyGTEPQYJYOKDXHY-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.87
Rot. Bonds6

About 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110963910) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110963910
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(Nc1ccccc1)C(C)C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-21-20(25-13-11-24(12-14-25)17(4)26)22-15-19(16(2)3)23-18-9-7-6-8-10-18;/h6-10,16,19,23H,5,11-15H2,1-4H3,(H,21,22);1H
InChIKeyGTEPQYJYOKDXHY-UHFFFAOYSA-N
XLogP2.87
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
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

2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111493493
4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
CID 110963937
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162898
N-ethyl-N'-(2-methylpropyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961404
4-acetyl-N-ethyl-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 110962977
4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963414
1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929022
4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
CID 111493498
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 110962411

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110963910) is 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(Nc1ccccc1)C(C)C)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GTEPQYJYOKDXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-5-21-20(25-13-11-24(12-14-25)17(4)26)22-15-19(16(2)3)23-18-9-7-6-8-10-18;/h6-10,16,19,23H,5,11-15H2,1-4H3,(H,21,22);1H.
What are the key properties of 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).