(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide

C19H18Cl2N2O — CID 70303376

IUPAC(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
SMILESCN1CCc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2C1
InChIInChI=1S/C19H18Cl2N2O/c1-23-9-8-13-3-6-17(10-15(13)12-23)22-19(24)7-4-14-2-5-16(20)11-18(14)21/h2-7,10-11H,8-9,12H2,1H3,(H,22,24)/b7-4+
InChIKeyITZHITMRBQGXTE-QPJJXVBHSA-N
MW361.27 g/mol
LogP4.63
Rot. Bonds3

About (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide (PubChem CID 70303376) has the molecular formula C19H18Cl2N2O and a molecular weight of 361.27 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
PubChem CID70303376
Molecular FormulaC19H18Cl2N2O
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
SMILESCN1CCc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2C1
InChIInChI=1S/C19H18Cl2N2O/c1-23-9-8-13-3-6-17(10-15(13)12-23)22-19(24)7-4-14-2-5-16(20)11-18(14)21/h2-7,10-11H,8-9,12H2,1H3,(H,22,24)/b7-4+
InChIKeyITZHITMRBQGXTE-QPJJXVBHSA-N
XLogP4.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303360
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
N-(3-chloro-4-piperidin-1-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3449576
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
(E)-N-(4-bromo-3-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 21371931
(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
(E)-3-(2,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 17070631
(E)-N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70294007
N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 54337577
3-(2,4-dichlorophenyl)-N-pyridin-1-ium-4-ylprop-2-enamide
CID 4745023
(E)-3-(2,4-dichlorophenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9140856

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide (CID 70303376) is (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide is CN1CCc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2C1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The InChIKey is ITZHITMRBQGXTE-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-23-9-8-13-3-6-17(10-15(13)12-23)22-19(24)7-4-14-2-5-16(20)11-18(14)21/h2-7,10-11H,8-9,12H2,1H3,(H,22,24)/b7-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide has a molecular weight of 361.27 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide is sourced from PubChem (CID 70303376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).