(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane

C14H27N3O — CID 144717640

IUPAC(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane
SMILESCC.CN(C)C/C=C/C(=O)N1CC2(CN(C)C2)C1
InChIInChI=1S/C12H21N3O.C2H6/c1-13(2)6-4-5-11(16)15-9-12(10-15)7-14(3)8-12;1-2/h4-5H,6-10H2,1-3H3;1-2H3/b5-4+;
InChIKeyQAKFHOBOZXIMDB-FXRZFVDSSA-N
MW253.39 g/mol
LogP0.90
Rot. Bonds3

About (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane

(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane (PubChem CID 144717640) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane
PubChem CID144717640
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane
SMILESCC.CN(C)C/C=C/C(=O)N1CC2(CN(C)C2)C1
InChIInChI=1S/C12H21N3O.C2H6/c1-13(2)6-4-5-11(16)15-9-12(10-15)7-14(3)8-12;1-2/h4-5H,6-10H2,1-3H3;1-2H3/b5-4+;
InChIKeyQAKFHOBOZXIMDB-FXRZFVDSSA-N
XLogP0.90
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Fluoro-2,6-diazaspiro[3.3]heptan-6-yl)prop-2-en-1-one
CID 142482506
(E)-4-(dimethylamino)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one
CID 153619866
(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide
CID 59860453
(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide
CID 59860468
(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide
CID 59860474
(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one
CID 90440154
1-(2-Tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)prop-2-en-1-one
CID 90440170
(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one
CID 90440173
(E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one
CID 90443195
(E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
CID 90443292
(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
CID 117614924
1-(6-Methyl-2,6-diazaspiro[3.3]heptan-2-yl)prop-2-en-1-one
CID 117614928

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane?
The IUPAC name of (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane (CID 144717640) is (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane?
The canonical SMILES for (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane is CC.CN(C)C/C=C/C(=O)N1CC2(CN(C)C2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane?
The InChIKey is QAKFHOBOZXIMDB-FXRZFVDSSA-N. The full InChI is InChI=1S/C12H21N3O.C2H6/c1-13(2)6-4-5-11(16)15-9-12(10-15)7-14(3)8-12;1-2/h4-5H,6-10H2,1-3H3;1-2H3/b5-4+;.
What are the key properties of (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane?
(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane has a molecular weight of 253.39 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane is sourced from PubChem (CID 144717640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).