1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone

C12H20N4O — CID 138525877

IUPAC1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone
SMILESC=N/C(N)=C\C=C(/C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H20N4O/c1-10(4-5-12(13)14-3)15-6-8-16(9-7-15)11(2)17/h4-5H,3,6-9,13H2,1-2H3/b10-4+,12-5-
InChIKeyMXWVSQTXIINQCI-YATFHAONSA-N
MW236.32 g/mol
LogP0.56
Rot. Bonds3

About 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone

1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone (PubChem CID 138525877) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone
PubChem CID138525877
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone
SMILESC=N/C(N)=C\C=C(/C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H20N4O/c1-10(4-5-12(13)14-3)15-6-8-16(9-7-15)11(2)17/h4-5H,3,6-9,13H2,1-2H3/b10-4+,12-5-
InChIKeyMXWVSQTXIINQCI-YATFHAONSA-N
XLogP0.56
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone (CID 138525877) is 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone is C=N/C(N)=C\C=C(/C)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone?
The InChIKey is MXWVSQTXIINQCI-YATFHAONSA-N. The full InChI is InChI=1S/C12H20N4O/c1-10(4-5-12(13)14-3)15-6-8-16(9-7-15)11(2)17/h4-5H,3,6-9,13H2,1-2H3/b10-4+,12-5-.
What are the key properties of 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone?
1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone has a molecular weight of 236.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E,4Z)-5-amino-5-(methylideneamino)penta-2,4-dien-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 138525877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).