3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one

C20H22Cl2N2O — CID 68744508

IUPAC3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O/c1-23(2)12-13-24(3)18-9-5-16(6-10-18)20(25)11-7-15-4-8-17(21)14-19(15)22/h4-11,14H,12-13H2,1-3H3
InChIKeyNHCULTGLOYGJNM-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.89
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one

3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (PubChem CID 68744508) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
PubChem CID68744508
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC Name3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O/c1-23(2)12-13-24(3)18-9-5-16(6-10-18)20(25)11-7-15-4-8-17(21)14-19(15)22/h4-11,14H,12-13H2,1-3H3
InChIKeyNHCULTGLOYGJNM-UHFFFAOYSA-N
XLogP4.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.89
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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Related Compounds

(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 10474707
(E)-3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11314501
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69216639
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68745012
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 86578550
(E)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-quinolin-3-ylprop-2-en-1-one
CID 10473638
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68743085
N-[3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]-2-(dimethylamino)acetamide
CID 68745214
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350
(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate
CID 8024119

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (CID 68744508) is 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is CN(C)CCN(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The InChIKey is NHCULTGLOYGJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c1-23(2)12-13-24(3)18-9-5-16(6-10-18)20(25)11-7-15-4-8-17(21)14-19(15)22/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one has a molecular weight of 377.32 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).