(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one

C18H31N3O — CID 129306632

IUPAC(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC2(C1)CN(C1CCCCC1)C2
InChIInChI=1S/C18H31N3O/c1-19(2)11-6-9-17(22)20-12-10-18(13-20)14-21(15-18)16-7-4-3-5-8-16/h6,9,16H,3-5,7-8,10-15H2,1-2H3/b9-6+
InChIKeyRHIQAKVHYZVQKZ-RMKNXTFCSA-N
MW305.47 g/mol
LogP1.97
Rot. Bonds4

About (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 129306632) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID129306632
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC2(C1)CN(C1CCCCC1)C2
InChIInChI=1S/C18H31N3O/c1-19(2)11-6-9-17(22)20-12-10-18(13-20)14-21(15-18)16-7-4-3-5-8-16/h6,9,16H,3-5,7-8,10-15H2,1-2H3/b9-6+
InChIKeyRHIQAKVHYZVQKZ-RMKNXTFCSA-N
XLogP1.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one (CID 129306632) is (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC2(C1)CN(C1CCCCC1)C2.
What is the InChIKey of (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is RHIQAKVHYZVQKZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H31N3O/c1-19(2)11-6-9-17(22)20-12-10-18(13-20)14-21(15-18)16-7-4-3-5-8-16/h6,9,16H,3-5,7-8,10-15H2,1-2H3/b9-6+.
What are the key properties of (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 305.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 129306632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).