3-(4-ethylpiperazin-1-yl)but-2-en-1-imine

C10H19N3 — CID 123604001

IUPAC3-(4-ethylpiperazin-1-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(C)N1CCN(CC)CC1
InChIInChI=1S/C10H19N3/c1-3-12-6-8-13(9-7-12)10(2)4-5-11/h4-5,11H,3,6-9H2,1-2H3/b10-4?,11-5+
InChIKeyJPPKZHCZBCTSBU-DRBLANJYSA-N
MW181.28 g/mol
LogP1.18
Rot. Bonds3

About 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine

3-(4-ethylpiperazin-1-yl)but-2-en-1-imine (PubChem CID 123604001) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)but-2-en-1-imine
PubChem CID123604001
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3-(4-ethylpiperazin-1-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(C)N1CCN(CC)CC1
InChIInChI=1S/C10H19N3/c1-3-12-6-8-13(9-7-12)10(2)4-5-11/h4-5,11H,3,6-9H2,1-2H3/b10-4?,11-5+
InChIKeyJPPKZHCZBCTSBU-DRBLANJYSA-N
XLogP1.18
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine (CID 123604001) is 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine is [H]/N=C/C=C(C)N1CCN(CC)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine?
The InChIKey is JPPKZHCZBCTSBU-DRBLANJYSA-N. The full InChI is InChI=1S/C10H19N3/c1-3-12-6-8-13(9-7-12)10(2)4-5-11/h4-5,11H,3,6-9H2,1-2H3/b10-4?,11-5+.
What are the key properties of 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine?
3-(4-ethylpiperazin-1-yl)but-2-en-1-imine has a molecular weight of 181.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)but-2-en-1-imine is sourced from PubChem (CID 123604001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).