(E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one

C12H22N2O — CID 130283738

IUPAC(E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O/c1-13(2)9-7-8-12(15)14-10-5-3-4-6-11-14/h7-8H,3-6,9-11H2,1-2H3/b8-7+
InChIKeyJQRQTKRVESUPQO-BQYQJAHWSA-N
MW210.32 g/mol
LogP1.51
Rot. Bonds3

About (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 130283738) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID130283738
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O/c1-13(2)9-7-8-12(15)14-10-5-3-4-6-11-14/h7-8H,3-6,9-11H2,1-2H3/b8-7+
InChIKeyJQRQTKRVESUPQO-BQYQJAHWSA-N
XLogP1.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one (CID 130283738) is (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCCCCC1.
What is the InChIKey of (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is JQRQTKRVESUPQO-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22N2O/c1-13(2)9-7-8-12(15)14-10-5-3-4-6-11-14/h7-8H,3-6,9-11H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 130283738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).