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

C13H16N2O — CID 779418

IUPAC2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
SMILESCC1(C)Cc2ccccc2C(=CC(N)=O)N1
InChIInChI=1S/C13H16N2O/c1-13(2)8-9-5-3-4-6-10(9)11(15-13)7-12(14)16/h3-7,15H,8H2,1-2H3,(H2,14,16)
InChIKeyPZZCIOGSQRXPIF-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.44
Rot. Bonds1

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

2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide (PubChem CID 779418) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
PubChem CID779418
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
SMILESCC1(C)Cc2ccccc2C(=CC(N)=O)N1
InChIInChI=1S/C13H16N2O/c1-13(2)8-9-5-3-4-6-10(9)11(15-13)7-12(14)16/h3-7,15H,8H2,1-2H3,(H2,14,16)
InChIKeyPZZCIOGSQRXPIF-UHFFFAOYSA-N
XLogP1.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.44
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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Related Compounds

CID 1600641
CID 1600641
CID 9549487
CID 9549487
CID 5599139
CID 5599139
CID 6602694
CID 6602694
CID 5292320
CID 5292320
CID 5338999
CID 5338999
CID 9551349
CID 9551349
CID 1870201
CID 1870201
CID 6449602
CID 6449602
CID 5338983
CID 5338983
CID 5756421
CID 5756421
CID 5558989
CID 5558989

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The IUPAC name of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide (CID 779418) is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide.
What is the SMILES notation for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The canonical SMILES for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide is CC1(C)Cc2ccccc2C(=CC(N)=O)N1.
What is the InChIKey of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The InChIKey is PZZCIOGSQRXPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2)8-9-5-3-4-6-10(9)11(15-13)7-12(14)16/h3-7,15H,8H2,1-2H3,(H2,14,16).
What are the key properties of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide has a molecular weight of 216.28 g/mol, XLogP of 1.44, 1 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)acetamide is sourced from PubChem (CID 779418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).