2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide

C9H15ClN4O2 — CID 56970076

IUPAC2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide
SMILESN/C(CCl)=N/CCC[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C9H15ClN4O2/c10-4-7(11)12-3-1-2-6-9(16)13-5-8(15)14-6/h6H,1-5H2,(H2,11,12)(H,13,16)(H,14,15)/t6-/m0/s1
InChIKeyFFYQNLLFCMUHBY-LURJTMIESA-N
MW246.70 g/mol
LogP-1.02
Rot. Bonds5

About 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide

2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide (PubChem CID 56970076) has the molecular formula C9H15ClN4O2 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide
PubChem CID56970076
Molecular FormulaC9H15ClN4O2
Molecular Weight246.70 g/mol
Exact Mass246.09
IUPAC Name2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide
SMILESN/C(CCl)=N/CCC[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C9H15ClN4O2/c10-4-7(11)12-3-1-2-6-9(16)13-5-8(15)14-6/h6H,1-5H2,(H2,11,12)(H,13,16)(H,14,15)/t6-/m0/s1
InChIKeyFFYQNLLFCMUHBY-LURJTMIESA-N
XLogP-1.02
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide (CID 56970076) is 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide is N/C(CCl)=N/CCC[C@@H]1NC(=O)CNC1=O.
What is the InChIKey of 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide?
The InChIKey is FFYQNLLFCMUHBY-LURJTMIESA-N. The full InChI is InChI=1S/C9H15ClN4O2/c10-4-7(11)12-3-1-2-6-9(16)13-5-8(15)14-6/h6H,1-5H2,(H2,11,12)(H,13,16)(H,14,15)/t6-/m0/s1.
What are the key properties of 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide?
2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide has a molecular weight of 246.70 g/mol, XLogP of -1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-[(2S)-3,6-dioxopiperazin-2-yl]propyl]ethanimidamide is sourced from PubChem (CID 56970076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).