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

C11H19N3O — CID 90443195

IUPAC(E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC2(CNC2)C1
InChIInChI=1S/C11H19N3O/c1-13(2)5-3-4-10(15)14-8-11(9-14)6-12-7-11/h3-4,12H,5-9H2,1-2H3/b4-3+
InChIKeyZMOPHDTUDJOUPW-ONEGZZNKSA-N
MW209.29 g/mol
LogP-0.46
Rot. Bonds3

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

(E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 90443195) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID90443195
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC2(CNC2)C1
InChIInChI=1S/C11H19N3O/c1-13(2)5-3-4-10(15)14-8-11(9-14)6-12-7-11/h3-4,12H,5-9H2,1-2H3/b4-3+
InChIKeyZMOPHDTUDJOUPW-ONEGZZNKSA-N
XLogP-0.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide
CID 20275437
N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide
CID 54428824
[3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium
CID 58085097
(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide
CID 59860413
1-{2,6-Diazaspiro[3.3]heptan-2-yl}prop-2-en-1-one
CID 69942031
[3-(But-2-enoylamino)-2,2-dimethylpropyl]-trimethylazanium
CID 76663063
(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one
CID 90440154
(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one
CID 90440173
(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
1-(6-Methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
CID 123831384

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one (CID 90443195) is (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC2(CNC2)C1.
What is the InChIKey of (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is ZMOPHDTUDJOUPW-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H19N3O/c1-13(2)5-3-4-10(15)14-8-11(9-14)6-12-7-11/h3-4,12H,5-9H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 209.29 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 90443195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).