3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide

C21H20N2O — CID 67036576

IUPAC3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C=Cc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C21H20N2O/c1-23(2)21(24)12-11-16-7-9-17(10-8-16)15-20-19-6-4-3-5-18(19)13-14-22-20/h3-14H,15H2,1-2H3
InChIKeyWHEBSLQYEMXGCC-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.93
Rot. Bonds4

About 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide

3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide (PubChem CID 67036576) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide
PubChem CID67036576
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C=Cc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C21H20N2O/c1-23(2)21(24)12-11-16-7-9-17(10-8-16)15-20-19-6-4-3-5-18(19)13-14-22-20/h3-14H,15H2,1-2H3
InChIKeyWHEBSLQYEMXGCC-UHFFFAOYSA-N
XLogP3.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide (CID 67036576) is 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)C=Cc1ccc(Cc2nccc3ccccc23)cc1.
What is the InChIKey of 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide?
The InChIKey is WHEBSLQYEMXGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-23(2)21(24)12-11-16-7-9-17(10-8-16)15-20-19-6-4-3-5-18(19)13-14-22-20/h3-14H,15H2,1-2H3.
What are the key properties of 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide?
3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide has a molecular weight of 316.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 67036576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).