2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide

C21H24N2O3 — CID 23853064

IUPAC2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide
SMILESCOc1cc2c(cc1OCc1ccccc1)C(=CC(N)=O)NC(C)(C)C2
InChIInChI=1S/C21H24N2O3/c1-21(2)12-15-9-18(25-3)19(26-13-14-7-5-4-6-8-14)10-16(15)17(23-21)11-20(22)24/h4-11,23H,12-13H2,1-3H3,(H2,22,24)
InChIKeyLJACOCOZWAFAOQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.02
Rot. Bonds5

About 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide

2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide (PubChem CID 23853064) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide.

Molecular Properties

Compound Name2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide
PubChem CID23853064
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide
SMILESCOc1cc2c(cc1OCc1ccccc1)C(=CC(N)=O)NC(C)(C)C2
InChIInChI=1S/C21H24N2O3/c1-21(2)12-15-9-18(25-3)19(26-13-14-7-5-4-6-8-14)10-16(15)17(23-21)11-20(22)24/h4-11,23H,12-13H2,1-3H3,(H2,22,24)
InChIKeyLJACOCOZWAFAOQ-UHFFFAOYSA-N
XLogP3.02
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The IUPAC name of 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide (CID 23853064) is 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide.
What is the SMILES notation for 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The canonical SMILES for 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide is COc1cc2c(cc1OCc1ccccc1)C(=CC(N)=O)NC(C)(C)C2.
What is the InChIKey of 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The InChIKey is LJACOCOZWAFAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2)12-15-9-18(25-3)19(26-13-14-7-5-4-6-8-14)10-16(15)17(23-21)11-20(22)24/h4-11,23H,12-13H2,1-3H3,(H2,22,24).
What are the key properties of 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide?
2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide has a molecular weight of 352.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide is sourced from PubChem (CID 23853064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).