(E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one

C11H18N2O3 — CID 177471761

IUPAC(E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one
SMILESCC(=O)/C=C/NCC(O)CN/C=C/C(C)=O
InChIInChI=1S/C11H18N2O3/c1-9(14)3-5-12-7-11(16)8-13-6-4-10(2)15/h3-6,11-13,16H,7-8H2,1-2H3/b5-3+,6-4+
InChIKeyASDRAILZSGJVNO-GGWOSOGESA-N
MW226.28 g/mol
LogP-0.27
Rot. Bonds8

About (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one

(E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one (PubChem CID 177471761) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one
PubChem CID177471761
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one
SMILESCC(=O)/C=C/NCC(O)CN/C=C/C(C)=O
InChIInChI=1S/C11H18N2O3/c1-9(14)3-5-12-7-11(16)8-13-6-4-10(2)15/h3-6,11-13,16H,7-8H2,1-2H3/b5-3+,6-4+
InChIKeyASDRAILZSGJVNO-GGWOSOGESA-N
XLogP-0.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one?
The IUPAC name of (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one (CID 177471761) is (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one.
What is the SMILES notation for (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one?
The canonical SMILES for (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one is CC(=O)/C=C/NCC(O)CN/C=C/C(C)=O.
What is the InChIKey of (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one?
The InChIKey is ASDRAILZSGJVNO-GGWOSOGESA-N. The full InChI is InChI=1S/C11H18N2O3/c1-9(14)3-5-12-7-11(16)8-13-6-4-10(2)15/h3-6,11-13,16H,7-8H2,1-2H3/b5-3+,6-4+.
What are the key properties of (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one?
(E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one has a molecular weight of 226.28 g/mol, XLogP of -0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one is sourced from PubChem (CID 177471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).