2-piperazin-1-ylethyl 3-iminobutanoate

C10H19N3O2 — CID 54131239

IUPAC2-piperazin-1-ylethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCN1CCNCC1
InChIInChI=1S/C10H19N3O2/c1-9(11)8-10(14)15-7-6-13-4-2-12-3-5-13/h11-12H,2-8H2,1H3/b11-9+
InChIKeyNUNIICLOFMFWMF-PKNBQFBNSA-N
MW213.28 g/mol
LogP-0.14
Rot. Bonds5

About 2-piperazin-1-ylethyl 3-iminobutanoate

2-piperazin-1-ylethyl 3-iminobutanoate (PubChem CID 54131239) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 3-iminobutanoate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 3-iminobutanoate
PubChem CID54131239
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-piperazin-1-ylethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCN1CCNCC1
InChIInChI=1S/C10H19N3O2/c1-9(11)8-10(14)15-7-6-13-4-2-12-3-5-13/h11-12H,2-8H2,1H3/b11-9+
InChIKeyNUNIICLOFMFWMF-PKNBQFBNSA-N
XLogP-0.14
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methylisoxazol-5(4H)-one morpholine salt
CID 6455572
Ethyl 2-(piperazin-1-yl)butanoate
CID 18354457
2-(Diethylamino)ethyl 3-iminobutanoate
CID 53672453
Ethyl 3-(2-morpholin-4-ylethylimino)butanoate
CID 53917045
2-Piperidin-1-ylethyl 3-iminobutanoate
CID 53959884
2-Piperazin-1-ylethyl propanoate
CID 54030741
4-Piperazin-1-ylbutyl 3-iminobutanoate
CID 54098958
2-Morpholin-4-ylethyl 3-iminobutanoate
CID 54312369
Methyl 3-(2-morpholin-4-ylethylimino)butanoate
CID 57318901
2-Piperazin-1-ylethyl butanoate
CID 84437053
(1-Methylpiperazin-2-yl) butanoate
CID 153885164
[(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate
CID 7340245

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 3-iminobutanoate?
The IUPAC name of 2-piperazin-1-ylethyl 3-iminobutanoate (CID 54131239) is 2-piperazin-1-ylethyl 3-iminobutanoate.
What is the SMILES notation for 2-piperazin-1-ylethyl 3-iminobutanoate?
The canonical SMILES for 2-piperazin-1-ylethyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethyl 3-iminobutanoate?
The InChIKey is NUNIICLOFMFWMF-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-9(11)8-10(14)15-7-6-13-4-2-12-3-5-13/h11-12H,2-8H2,1H3/b11-9+.
What are the key properties of 2-piperazin-1-ylethyl 3-iminobutanoate?
2-piperazin-1-ylethyl 3-iminobutanoate has a molecular weight of 213.28 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 3-iminobutanoate is sourced from PubChem (CID 54131239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).