(2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone

C21H24N2O — CID 22290775

IUPAC(2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
SMILESCN(C)c1ccc2c(c1)/C(=C/C(=O)c1ccccc1)NC(C)(C)C2
InChIInChI=1S/C21H24N2O/c1-21(2)14-16-10-11-17(23(3)4)12-18(16)19(22-21)13-20(24)15-8-6-5-7-9-15/h5-13,22H,14H2,1-4H3/b19-13-
InChIKeySEXCPULQFGZVHP-UYRXBGFRSA-N
MW320.44 g/mol
LogP3.90
Rot. Bonds3

About (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone

(2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone (PubChem CID 22290775) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
PubChem CID22290775
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
SMILESCN(C)c1ccc2c(c1)/C(=C/C(=O)c1ccccc1)NC(C)(C)C2
InChIInChI=1S/C21H24N2O/c1-21(2)14-16-10-11-17(23(3)4)12-18(16)19(22-21)13-20(24)15-8-6-5-7-9-15/h5-13,22H,14H2,1-4H3/b19-13-
InChIKeySEXCPULQFGZVHP-UYRXBGFRSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The IUPAC name of (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone (CID 22290775) is (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone.
What is the SMILES notation for (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The canonical SMILES for (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone is CN(C)c1ccc2c(c1)/C(=C/C(=O)c1ccccc1)NC(C)(C)C2.
What is the InChIKey of (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The InChIKey is SEXCPULQFGZVHP-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H24N2O/c1-21(2)14-16-10-11-17(23(3)4)12-18(16)19(22-21)13-20(24)15-8-6-5-7-9-15/h5-13,22H,14H2,1-4H3/b19-13-.
What are the key properties of (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
(2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone has a molecular weight of 320.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone is sourced from PubChem (CID 22290775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).