(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione

C15H19NO2 — CID 6378193

IUPAC(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
SMILESCC(=O)/C(=C/c1ccccc1)C(=O)CCN(C)C
InChIInChI=1S/C15H19NO2/c1-12(17)14(15(18)9-10-16(2)3)11-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3/b14-11-
InChIKeyGYFCFYWBNIIUGT-KAMYIIQDSA-N
MW245.32 g/mol
LogP2.18
Rot. Bonds6

About (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione

(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione (PubChem CID 6378193) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
PubChem CID6378193
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
SMILESCC(=O)/C(=C/c1ccccc1)C(=O)CCN(C)C
InChIInChI=1S/C15H19NO2/c1-12(17)14(15(18)9-10-16(2)3)11-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3/b14-11-
InChIKeyGYFCFYWBNIIUGT-KAMYIIQDSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride
CID 54611069
(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione
CID 5477839
(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide
CID 54608710
(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione
CID 6249907
(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
CID 54607804
1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride
CID 54607722
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
(2Z)-2-benzylidene-N,N-diethyl-3-oxobutanamide
CID 2185858
tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
CID 175947090
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
(E)-N,N,2-trimethyl-3-phenylprop-2-enamide
CID 6372631
5-(dimethylamino)-2-methyl-3-phenylpent-2-enamide
CID 139767092

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione?
The IUPAC name of (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione (CID 6378193) is (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione.
What is the SMILES notation for (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione?
The canonical SMILES for (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione is CC(=O)/C(=C/c1ccccc1)C(=O)CCN(C)C.
What is the InChIKey of (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione?
The InChIKey is GYFCFYWBNIIUGT-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(17)14(15(18)9-10-16(2)3)11-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3/b14-11-.
What are the key properties of (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione?
(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione has a molecular weight of 245.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione is sourced from PubChem (CID 6378193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).