N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide

C12H24N4O — CID 89328660

IUPACN'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide
SMILESCC(=O)N1C[C@H](CCC/N=C(\C)N)NC[C@@H]1C
InChIInChI=1S/C12H24N4O/c1-9-7-15-12(8-16(9)11(3)17)5-4-6-14-10(2)13/h9,12,15H,4-8H2,1-3H3,(H2,13,14)/t9-,12-/m0/s1
InChIKeyMBAGBOMWASOVDB-CABZTGNLSA-N
MW240.35 g/mol
LogP0.35
Rot. Bonds4

About N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide

N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide (PubChem CID 89328660) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide.

Molecular Properties

Compound NameN'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide
PubChem CID89328660
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC NameN'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide
SMILESCC(=O)N1C[C@H](CCC/N=C(\C)N)NC[C@@H]1C
InChIInChI=1S/C12H24N4O/c1-9-7-15-12(8-16(9)11(3)17)5-4-6-14-10(2)13/h9,12,15H,4-8H2,1-3H3,(H2,13,14)/t9-,12-/m0/s1
InChIKeyMBAGBOMWASOVDB-CABZTGNLSA-N
XLogP0.35
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide?
The IUPAC name of N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide (CID 89328660) is N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide.
What is the SMILES notation for N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide?
The canonical SMILES for N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide is CC(=O)N1C[C@H](CCC/N=C(\C)N)NC[C@@H]1C.
What is the InChIKey of N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide?
The InChIKey is MBAGBOMWASOVDB-CABZTGNLSA-N. The full InChI is InChI=1S/C12H24N4O/c1-9-7-15-12(8-16(9)11(3)17)5-4-6-14-10(2)13/h9,12,15H,4-8H2,1-3H3,(H2,13,14)/t9-,12-/m0/s1.
What are the key properties of N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide?
N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide has a molecular weight of 240.35 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2S,5S)-4-acetyl-5-methylpiperazin-2-yl]propyl]ethanimidamide is sourced from PubChem (CID 89328660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).