(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide

C14H18N2O — CID 5338999

IUPAC(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide
SMILESCNC(=O)/C=C1\NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H18N2O/c1-14(2)9-10-6-4-5-7-11(10)12(16-14)8-13(17)15-3/h4-8,16H,9H2,1-3H3,(H,15,17)/b12-8-
InChIKeyJOHLXSYQNOBEBL-WQLSENKSSA-N
MW230.31 g/mol
LogP1.70
Rot. Bonds1

About (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide

(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide (PubChem CID 5338999) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide
PubChem CID5338999
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide
SMILESCNC(=O)/C=C1\NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H18N2O/c1-14(2)9-10-6-4-5-7-11(10)12(16-14)8-13(17)15-3/h4-8,16H,9H2,1-3H3,(H,15,17)/b12-8-
InChIKeyJOHLXSYQNOBEBL-WQLSENKSSA-N
XLogP1.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.70
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 (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide (CID 5338999) is (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide is CNC(=O)/C=C1\NC(C)(C)Cc2ccccc21.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide?
The InChIKey is JOHLXSYQNOBEBL-WQLSENKSSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2)9-10-6-4-5-7-11(10)12(16-14)8-13(17)15-3/h4-8,16H,9H2,1-3H3,(H,15,17)/b12-8-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide?
(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide has a molecular weight of 230.31 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide is sourced from PubChem (CID 5338999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).