1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride

C19H29ClN2O2 — CID 54607722

IUPAC1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride
SMILESCc1ccc(C=C(C(=O)CCN(C)C)C(=O)CCN(C)C)cc1.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-15-6-8-16(9-7-15)14-17(18(22)10-12-20(2)3)19(23)11-13-21(4)5;/h6-9,14H,10-13H2,1-5H3;1H
InChIKeyKMHCHUQXZWPFDB-UHFFFAOYSA-N
MW352.91 g/mol
LogP2.84
Rot. Bonds9

About 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride

1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride (PubChem CID 54607722) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride.

Molecular Properties

Compound Name1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride
PubChem CID54607722
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride
SMILESCc1ccc(C=C(C(=O)CCN(C)C)C(=O)CCN(C)C)cc1.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-15-6-8-16(9-7-15)14-17(18(22)10-12-20(2)3)19(23)11-13-21(4)5;/h6-9,14H,10-13H2,1-5H3;1H
InChIKeyKMHCHUQXZWPFDB-UHFFFAOYSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.84
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

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
(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
CID 6378193
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
CID 54607804
(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 158443747
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
CID 10923040

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride?
The IUPAC name of 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride (CID 54607722) is 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride.
What is the SMILES notation for 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride?
The canonical SMILES for 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride is Cc1ccc(C=C(C(=O)CCN(C)C)C(=O)CCN(C)C)cc1.Cl.
What is the InChIKey of 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride?
The InChIKey is KMHCHUQXZWPFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.ClH/c1-15-6-8-16(9-7-15)14-17(18(22)10-12-20(2)3)19(23)11-13-21(4)5;/h6-9,14H,10-13H2,1-5H3;1H.
What are the key properties of 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride?
1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride has a molecular weight of 352.91 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride is sourced from PubChem (CID 54607722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).