2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide

C20H22N2O — CID 3074987

IUPAC2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C=C1NC(C)(C)Cc2ccccc21
InChIInChI=1S/C20H22N2O/c1-14-8-4-7-11-17(14)21-19(23)12-18-16-10-6-5-9-15(16)13-20(2,3)22-18/h4-12,22H,13H2,1-3H3,(H,21,23)
InChIKeyYFGUVFYODINRFP-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.90
Rot. Bonds2

About 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide

2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide (PubChem CID 3074987) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide
PubChem CID3074987
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C=C1NC(C)(C)Cc2ccccc21
InChIInChI=1S/C20H22N2O/c1-14-8-4-7-11-17(14)21-19(23)12-18-16-10-6-5-9-15(16)13-20(2,3)22-18/h4-12,22H,13H2,1-3H3,(H,21,23)
InChIKeyYFGUVFYODINRFP-UHFFFAOYSA-N
XLogP3.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.90
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 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide (CID 3074987) is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)C=C1NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide?
The InChIKey is YFGUVFYODINRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-14-8-4-7-11-17(14)21-19(23)12-18-16-10-6-5-9-15(16)13-20(2,3)22-18/h4-12,22H,13H2,1-3H3,(H,21,23).
What are the key properties of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide?
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide has a molecular weight of 306.41 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 3074987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).