(E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride

C24H30Cl2F3N3O — CID 130273718

IUPAC(E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride
SMILESCN(C)CCN(Cc1ccccc1C(F)(F)F)C(=O)/C=C/c1cccc2c1CNCC2.Cl.Cl
InChIInChI=1S/C24H28F3N3O.2ClH/c1-29(2)14-15-30(17-20-6-3-4-9-22(20)24(25,26)27)23(31)11-10-18-7-5-8-19-12-13-28-16-21(18)19;;/h3-11,28H,12-17H2,1-2H3;2*1H/b11-10+;;
InChIKeyPEHDWQGVSQZCIW-BGNBUWATSA-N
MW504.42 g/mol
LogP4.80
Rot. Bonds7

About (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride

(E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride (PubChem CID 130273718) has the molecular formula C24H30Cl2F3N3O and a molecular weight of 504.42 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride
PubChem CID130273718
Molecular FormulaC24H30Cl2F3N3O
Molecular Weight504.42 g/mol
Exact Mass503.17
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride
SMILESCN(C)CCN(Cc1ccccc1C(F)(F)F)C(=O)/C=C/c1cccc2c1CNCC2.Cl.Cl
InChIInChI=1S/C24H28F3N3O.2ClH/c1-29(2)14-15-30(17-20-6-3-4-9-22(20)24(25,26)27)23(31)11-10-18-7-5-8-19-12-13-28-16-21(18)19;;/h3-11,28H,12-17H2,1-2H3;2*1H/b11-10+;;
InChIKeyPEHDWQGVSQZCIW-BGNBUWATSA-N
XLogP4.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride (CID 130273718) is (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride is CN(C)CCN(Cc1ccccc1C(F)(F)F)C(=O)/C=C/c1cccc2c1CNCC2.Cl.Cl.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride?
The InChIKey is PEHDWQGVSQZCIW-BGNBUWATSA-N. The full InChI is InChI=1S/C24H28F3N3O.2ClH/c1-29(2)14-15-30(17-20-6-3-4-9-22(20)24(25,26)27)23(31)11-10-18-7-5-8-19-12-13-28-16-21(18)19;;/h3-11,28H,12-17H2,1-2H3;2*1H/b11-10+;;.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride?
(E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride has a molecular weight of 504.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 130273718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).