4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide

C18H28N4OS — CID 110963047

IUPAC4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCSc1ccccc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H28N4OS/c1-3-19-18(22-13-11-21(12-14-22)16(2)23)20-10-7-15-24-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,19,20)
InChIKeyHMBCXBFWCLTUPN-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.30
Rot. Bonds6

About 4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide (PubChem CID 110963047) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide
PubChem CID110963047
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCSc1ccccc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H28N4OS/c1-3-19-18(22-13-11-21(12-14-22)16(2)23)20-10-7-15-24-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,19,20)
InChIKeyHMBCXBFWCLTUPN-UHFFFAOYSA-N
XLogP2.30
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N'-[2-(4-chlorophenyl)sulfanylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963603
4-acetyl-N-ethyl-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 110962977
4-acetyl-N-ethyl-N'-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide
CID 110963723
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 110962613
4-acetyl-N-ethyl-N'-pentylpiperazine-1-carboximidamide;hydroiodide
CID 110963136
methyl 1-[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254438
4-acetyl-N-ethyl-N'-nonylpiperazine-1-carboximidamide;hydroiodide
CID 110963690
4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110963440
4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide
CID 110963601
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
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'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide (CID 110963047) is 4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide is CCN/C(=N\CCCSc1ccccc1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The InChIKey is HMBCXBFWCLTUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-3-19-18(22-13-11-21(12-14-22)16(2)23)20-10-7-15-24-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide has a molecular weight of 348.52 g/mol, XLogP of 2.30, 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'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 110963047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).