(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride

C21H24Cl2N2O — CID 44533437

IUPAC(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride
SMILESCN1Cc2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2C(C)(C)C1.Cl
InChIInChI=1S/C21H23ClN2O.ClH/c1-21(2)14-24(3)13-16-12-17(9-10-18(16)21)23-20(25)11-8-15-6-4-5-7-19(15)22;/h4-12H,13-14H2,1-3H3,(H,23,25);1H/b11-8+;
InChIKeyZWSBTPDNAQSCDW-YGCVIUNWSA-N
MW391.34 g/mol
LogP5.14
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride

(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride (PubChem CID 44533437) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride
PubChem CID44533437
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC Name(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride
SMILESCN1Cc2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2C(C)(C)C1.Cl
InChIInChI=1S/C21H23ClN2O.ClH/c1-21(2)14-24(3)13-16-12-17(9-10-18(16)21)23-20(25)11-8-15-6-4-5-7-19(15)22;/h4-12H,13-14H2,1-3H3,(H,23,25);1H/b11-8+;
InChIKeyZWSBTPDNAQSCDW-YGCVIUNWSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 55.14
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride (CID 44533437) is (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride is CN1Cc2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2C(C)(C)C1.Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride?
The InChIKey is ZWSBTPDNAQSCDW-YGCVIUNWSA-N. The full InChI is InChI=1S/C21H23ClN2O.ClH/c1-21(2)14-24(3)13-16-12-17(9-10-18(16)21)23-20(25)11-8-15-6-4-5-7-19(15)22;/h4-12H,13-14H2,1-3H3,(H,23,25);1H/b11-8+;.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride?
(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride has a molecular weight of 391.34 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44533437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).