(E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one

C13H22N2O2 — CID 5383292

IUPAC(E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)NCC(C)N/C(C)=C/C(C)=O
InChIInChI=1S/C13H22N2O2/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17/h6-7,11,14-15H,8H2,1-5H3/b9-6+,10-7+
InChIKeyYNWCJGDKZCSJOM-KZZDLZNXSA-N
MW238.33 g/mol
LogP1.54
Rot. Bonds7

About (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one

(E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one (PubChem CID 5383292) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one
PubChem CID5383292
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)NCC(C)N/C(C)=C/C(C)=O
InChIInChI=1S/C13H22N2O2/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17/h6-7,11,14-15H,8H2,1-5H3/b9-6+,10-7+
InChIKeyYNWCJGDKZCSJOM-KZZDLZNXSA-N
XLogP1.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one?
The IUPAC name of (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one (CID 5383292) is (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one?
The canonical SMILES for (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one is CC(=O)/C=C(\C)NCC(C)N/C(C)=C/C(C)=O.
What is the InChIKey of (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one?
The InChIKey is YNWCJGDKZCSJOM-KZZDLZNXSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17/h6-7,11,14-15H,8H2,1-5H3/b9-6+,10-7+.
What are the key properties of (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one?
(E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]propylamino]pent-3-en-2-one is sourced from PubChem (CID 5383292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).