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

C20H22Cl2N2O — CID 44536897

IUPAC(E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride
SMILESCC1(C)CNCc2cc(NC(=O)/C=C/c3ccc(Cl)cc3)ccc21.Cl
InChIInChI=1S/C20H21ClN2O.ClH/c1-20(2)13-22-12-15-11-17(8-9-18(15)20)23-19(24)10-5-14-3-6-16(21)7-4-14;/h3-11,22H,12-13H2,1-2H3,(H,23,24);1H/b10-5+;
InChIKeyIZUCOYXPANRROZ-OAZHBLANSA-N
MW377.32 g/mol
LogP4.79
Rot. Bonds3

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

(E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride (PubChem CID 44536897) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride
PubChem CID44536897
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC Name(E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride
SMILESCC1(C)CNCc2cc(NC(=O)/C=C/c3ccc(Cl)cc3)ccc21.Cl
InChIInChI=1S/C20H21ClN2O.ClH/c1-20(2)13-22-12-15-11-17(8-9-18(15)20)23-19(24)10-5-14-3-6-16(21)7-4-14;/h3-11,22H,12-13H2,1-2H3,(H,23,24);1H/b10-5+;
InChIKeyIZUCOYXPANRROZ-OAZHBLANSA-N
XLogP4.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride (CID 44536897) is (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride is CC1(C)CNCc2cc(NC(=O)/C=C/c3ccc(Cl)cc3)ccc21.Cl.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride?
The InChIKey is IZUCOYXPANRROZ-OAZHBLANSA-N. The full InChI is InChI=1S/C20H21ClN2O.ClH/c1-20(2)13-22-12-15-11-17(8-9-18(15)20)23-19(24)10-5-14-3-6-16(21)7-4-14;/h3-11,22H,12-13H2,1-2H3,(H,23,24);1H/b10-5+;.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride?
(E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride has a molecular weight of 377.32 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44536897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).