4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

C12H23N3O2 — CID 103155455

IUPAC4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
SMILESC=CCN1CCN(C(=O)CC(CN)OC)CC1
InChIInChI=1S/C12H23N3O2/c1-3-4-14-5-7-15(8-6-14)12(16)9-11(10-13)17-2/h3,11H,1,4-10,13H2,2H3
InChIKeyJPPIYXRUHHTVBJ-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.32
Rot. Bonds6

About 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (PubChem CID 103155455) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
PubChem CID103155455
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
SMILESC=CCN1CCN(C(=O)CC(CN)OC)CC1
InChIInChI=1S/C12H23N3O2/c1-3-4-14-5-7-15(8-6-14)12(16)9-11(10-13)17-2/h3,11H,1,4-10,13H2,2H3
InChIKeyJPPIYXRUHHTVBJ-UHFFFAOYSA-N
XLogP-0.32
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (CID 103155455) is 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is C=CCN1CCN(C(=O)CC(CN)OC)CC1.
What is the InChIKey of 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The InChIKey is JPPIYXRUHHTVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-3-4-14-5-7-15(8-6-14)12(16)9-11(10-13)17-2/h3,11H,1,4-10,13H2,2H3.
What are the key properties of 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one has a molecular weight of 241.33 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 103155455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).