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

C20H22Cl2N2O — CID 10474707

IUPAC(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1cccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H22Cl2N2O/c1-23(2)11-12-24(3)18-6-4-5-16(13-18)20(25)10-8-15-7-9-17(21)14-19(15)22/h4-10,13-14H,11-12H2,1-3H3/b10-8+
InChIKeyGBCPDSBHBLUOLT-CSKARUKUSA-N
MW377.32 g/mol
LogP4.89
Rot. Bonds7

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

(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (PubChem CID 10474707) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
PubChem CID10474707
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1cccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H22Cl2N2O/c1-23(2)11-12-24(3)18-6-4-5-16(13-18)20(25)10-8-15-7-9-17(21)14-19(15)22/h4-10,13-14H,11-12H2,1-3H3/b10-8+
InChIKeyGBCPDSBHBLUOLT-CSKARUKUSA-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

3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744508
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68745012
3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68743085
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 86578550
3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69216639
N-[3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]-2-(dimethylamino)acetamide
CID 68745214
1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one
CID 91455021
(E)-3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11314501
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (CID 10474707) is (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is CN(C)CCN(C)c1cccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The InChIKey is GBCPDSBHBLUOLT-CSKARUKUSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c1-23(2)11-12-24(3)18-6-4-5-16(13-18)20(25)10-8-15-7-9-17(21)14-19(15)22/h4-10,13-14H,11-12H2,1-3H3/b10-8+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-[3-[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 (E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 10474707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).