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

C20H23ClN2O — CID 68745012

IUPAC3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1cccc(C(=O)C=Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H23ClN2O/c1-22(2)13-14-23(3)19-6-4-5-17(15-19)20(24)12-9-16-7-10-18(21)11-8-16/h4-12,15H,13-14H2,1-3H3
InChIKeyZPHBYJQUODNDMU-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.23
Rot. Bonds7

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

3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (PubChem CID 68745012) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
PubChem CID68745012
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1cccc(C(=O)C=Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H23ClN2O/c1-22(2)13-14-23(3)19-6-4-5-17(15-19)20(24)12-9-16-7-10-18(21)11-8-16/h4-12,15H,13-14H2,1-3H3
InChIKeyZPHBYJQUODNDMU-UHFFFAOYSA-N
XLogP4.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.23
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
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-(4-chlorophenyl)prop-2-en-1-one
CID 86578548
1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one
CID 91455021
3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744508
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
CID 26184751
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 50915181
3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68744707
(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744625
3-(4-chlorophenyl)-1-phenanthren-3-ylprop-2-en-1-one
CID 2795097

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (CID 68745012) is 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is CN(C)CCN(C)c1cccc(C(=O)C=Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The InChIKey is ZPHBYJQUODNDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-22(2)13-14-23(3)19-6-4-5-17(15-19)20(24)12-9-16-7-10-18(21)11-8-16/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one has a molecular weight of 342.87 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68745012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).