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

C19H19ClN2O — CID 70303360

IUPAC(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
SMILESCN1CCc2ccc(/C=C/C(=O)Nc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C19H19ClN2O/c1-22-11-10-15-4-2-14(12-16(15)13-22)3-9-19(23)21-18-7-5-17(20)6-8-18/h2-9,12H,10-11,13H2,1H3,(H,21,23)/b9-3+
InChIKeyBDBYVDFMTNOOMD-YCRREMRBSA-N
MW326.83 g/mol
LogP3.98
Rot. Bonds3

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

(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide (PubChem CID 70303360) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
PubChem CID70303360
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
SMILESCN1CCc2ccc(/C=C/C(=O)Nc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C19H19ClN2O/c1-22-11-10-15-4-2-14(12-16(15)13-22)3-9-19(23)21-18-7-5-17(20)6-8-18/h2-9,12H,10-11,13H2,1H3,(H,21,23)/b9-3+
InChIKeyBDBYVDFMTNOOMD-YCRREMRBSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.98
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

N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 54337577
(E)-N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70294007
(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303376
(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 70303296
methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate
CID 54342998
(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 70301575
(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70302257
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide (CID 70303360) is (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide is CN1CCc2ccc(/C=C/C(=O)Nc3ccc(Cl)cc3)cc2C1.
What is the InChIKey of (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The InChIKey is BDBYVDFMTNOOMD-YCRREMRBSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-22-11-10-15-4-2-14(12-16(15)13-22)3-9-19(23)21-18-7-5-17(20)6-8-18/h2-9,12H,10-11,13H2,1H3,(H,21,23)/b9-3+.
What are the key properties of (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide has a molecular weight of 326.83 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide is sourced from PubChem (CID 70303360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).