(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride

C17H28Cl2N2O — CID 24840961

IUPAC(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride
SMILESCc1ccc(/C=C/C(=O)C(CN(C)C)CN(C)C)cc1.Cl.Cl
InChIInChI=1S/C17H26N2O.2ClH/c1-14-6-8-15(9-7-14)10-11-17(20)16(12-18(2)3)13-19(4)5;;/h6-11,16H,12-13H2,1-5H3;2*1H/b11-10+;;
InChIKeyGKIVSSCSYJBHDM-BGNBUWATSA-N
MW347.33 g/mol
LogP3.16
Rot. Bonds7

About (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride

(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride (PubChem CID 24840961) has the molecular formula C17H28Cl2N2O and a molecular weight of 347.33 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride
PubChem CID24840961
Molecular FormulaC17H28Cl2N2O
Molecular Weight347.33 g/mol
Exact Mass346.16
IUPAC Name(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride
SMILESCc1ccc(/C=C/C(=O)C(CN(C)C)CN(C)C)cc1.Cl.Cl
InChIInChI=1S/C17H26N2O.2ClH/c1-14-6-8-15(9-7-14)10-11-17(20)16(12-18(2)3)13-19(4)5;;/h6-11,16H,12-13H2,1-5H3;2*1H/b11-10+;;
InChIKeyGKIVSSCSYJBHDM-BGNBUWATSA-N
XLogP3.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.16
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)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride?
The IUPAC name of (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride (CID 24840961) is (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride.
What is the SMILES notation for (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride?
The canonical SMILES for (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride is Cc1ccc(/C=C/C(=O)C(CN(C)C)CN(C)C)cc1.Cl.Cl.
What is the InChIKey of (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride?
The InChIKey is GKIVSSCSYJBHDM-BGNBUWATSA-N. The full InChI is InChI=1S/C17H26N2O.2ClH/c1-14-6-8-15(9-7-14)10-11-17(20)16(12-18(2)3)13-19(4)5;;/h6-11,16H,12-13H2,1-5H3;2*1H/b11-10+;;.
What are the key properties of (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride?
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride has a molecular weight of 347.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)pent-1-en-3-one;dihydrochloride is sourced from PubChem (CID 24840961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).