4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride

C18H27ClN2O2 — CID 54611069

IUPAC4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride
SMILESCN(C)CCC(=O)C(=Cc1ccccc1)C(=O)CCN(C)C.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-19(2)12-10-17(21)16(18(22)11-13-20(3)4)14-15-8-6-5-7-9-15;/h5-9,14H,10-13H2,1-4H3;1H
InChIKeyVLGSPDFLJUNUJX-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.53
Rot. Bonds9

About 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride

4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride (PubChem CID 54611069) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride.

Molecular Properties

Compound Name4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride
PubChem CID54611069
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride
SMILESCN(C)CCC(=O)C(=Cc1ccccc1)C(=O)CCN(C)C.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-19(2)12-10-17(21)16(18(22)11-13-20(3)4)14-15-8-6-5-7-9-15;/h5-9,14H,10-13H2,1-4H3;1H
InChIKeyVLGSPDFLJUNUJX-UHFFFAOYSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
CID 6378193
1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride
CID 54607722
(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
(2Z)-2-benzylidene-N,N-diethyl-3-oxobutanamide
CID 2185858
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
5-(dimethylamino)-1,1-diphenylpent-1-en-3-one;hydrochloride
CID 117066949
2-carboxy-3-phenylprop-2-enoate
CID 5248661
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
(2Z)-2-benzylidenehexanoate
CID 21157937

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride?
The IUPAC name of 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride (CID 54611069) is 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride.
What is the SMILES notation for 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride?
The canonical SMILES for 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride is CN(C)CCC(=O)C(=Cc1ccccc1)C(=O)CCN(C)C.Cl.
What is the InChIKey of 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride?
The InChIKey is VLGSPDFLJUNUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-19(2)12-10-17(21)16(18(22)11-13-20(3)4)14-15-8-6-5-7-9-15;/h5-9,14H,10-13H2,1-4H3;1H.
What are the key properties of 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride?
4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride is sourced from PubChem (CID 54611069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).