N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride

C12H23ClN4O2 — CID 161273072

IUPACN'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride
SMILESCC(=O)CN1CCN[C@@H](CCC/N=C(\C)N)C1=O.Cl
InChIInChI=1S/C12H22N4O2.ClH/c1-9(17)8-16-7-6-15-11(12(16)18)4-3-5-14-10(2)13;/h11,15H,3-8H2,1-2H3,(H2,13,14);1H/t11-;/m0./s1
InChIKeyOCURETCJBLCSAT-MERQFXBCSA-N
MW290.80 g/mol
LogP-0.05
Rot. Bonds6

About N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride

N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride (PubChem CID 161273072) has the molecular formula C12H23ClN4O2 and a molecular weight of 290.80 g/mol. Its IUPAC name is N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride
PubChem CID161273072
Molecular FormulaC12H23ClN4O2
Molecular Weight290.80 g/mol
Exact Mass290.15
IUPAC NameN'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride
SMILESCC(=O)CN1CCN[C@@H](CCC/N=C(\C)N)C1=O.Cl
InChIInChI=1S/C12H22N4O2.ClH/c1-9(17)8-16-7-6-15-11(12(16)18)4-3-5-14-10(2)13;/h11,15H,3-8H2,1-2H3,(H2,13,14);1H/t11-;/m0./s1
InChIKeyOCURETCJBLCSAT-MERQFXBCSA-N
XLogP-0.05
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Cyclo(arginylglycyl)
CID 188269
2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide
CID 137349924
H-Gly-Pip-Arg-CH2F
CID 154984624
Arginyl diketopiperazine
CID 129823348
2-[3-[5-[3-(Diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-yl]propyl]guanidine
CID 10018406
N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide
CID 18338832
2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide
CID 56970076
2-[3-[(2S)-1-methyl-3-oxopiperazin-2-yl]propyl]guanidine
CID 57940084
(2R,5S)-N-butyl-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide
CID 57940100
2-[3-[(2S,5R)-5-acetyl-1-cyclobutyl-3-oxopiperazin-2-yl]propyl]guanidine
CID 57940129
2-[(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazin-2-yl]acetamide
CID 57940138
2-[3-[(2S,5S)-1,5-dimethyl-3-oxopiperazin-2-yl]propyl]guanidine
CID 57940145

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride?
The IUPAC name of N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride (CID 161273072) is N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride.
What is the SMILES notation for N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride?
The canonical SMILES for N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride is CC(=O)CN1CCN[C@@H](CCC/N=C(\C)N)C1=O.Cl.
What is the InChIKey of N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride?
The InChIKey is OCURETCJBLCSAT-MERQFXBCSA-N. The full InChI is InChI=1S/C12H22N4O2.ClH/c1-9(17)8-16-7-6-15-11(12(16)18)4-3-5-14-10(2)13;/h11,15H,3-8H2,1-2H3,(H2,13,14);1H/t11-;/m0./s1.
What are the key properties of N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride?
N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride has a molecular weight of 290.80 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2S)-3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 161273072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).