tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide

C15H29IN4O3 — CID 111546954

IUPACtert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C15H28N4O3.HI/c1-6-16-14(17-11-13(21)22-15(3,4)5)19-9-7-18(8-10-19)12(2)20;/h6-11H2,1-5H3,(H,16,17);1H
InChIKeyWBAGOXUFGWVAIY-UHFFFAOYSA-N
MW440.33 g/mol
LogP1.08
Rot. Bonds3

About tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide

tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide (PubChem CID 111546954) has the molecular formula C15H29IN4O3 and a molecular weight of 440.33 g/mol. Its IUPAC name is tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide
PubChem CID111546954
Molecular FormulaC15H29IN4O3
Molecular Weight440.33 g/mol
Exact Mass440.13
IUPAC Nametert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C15H28N4O3.HI/c1-6-16-14(17-11-13(21)22-15(3,4)5)19-9-7-18(8-10-19)12(2)20;/h6-11H2,1-5H3,(H,16,17);1H
InChIKeyWBAGOXUFGWVAIY-UHFFFAOYSA-N
XLogP1.08
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.08
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'}

Analyze tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 110963225
4-acetyl-N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide
CID 110963403
4-acetyl-N-ethyl-N'-pentylpiperazine-1-carboximidamide;hydroiodide
CID 110963136
4-acetyl-N'-[2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963138
4-acetyl-N-ethyl-N'-nonylpiperazine-1-carboximidamide;hydroiodide
CID 110963690
4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110963440
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629
ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163739
tert-butyl N-ethyl-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]carbamate
CID 110956280
tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779176
tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate
CID 111826130
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide (CID 111546954) is tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide is CCN/C(=N\CC(=O)OC(C)(C)C)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide?
The InChIKey is WBAGOXUFGWVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3.HI/c1-6-16-14(17-11-13(21)22-15(3,4)5)19-9-7-18(8-10-19)12(2)20;/h6-11H2,1-5H3,(H,16,17);1H.
What are the key properties of tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide?
tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide is sourced from PubChem (CID 111546954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).