N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide

C22H24N2O2 — CID 67102764

IUPACN-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide
SMILESCCC(C)C1NC(=O)c2ccccc2C1=CC(=O)NCc1ccccc1
InChIInChI=1S/C22H24N2O2/c1-3-15(2)21-19(17-11-7-8-12-18(17)22(26)24-21)13-20(25)23-14-16-9-5-4-6-10-16/h4-13,15,21H,3,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVPUVKIDRDUPALJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.54
Rot. Bonds5

About N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide

N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide (PubChem CID 67102764) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide
PubChem CID67102764
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC NameN-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide
SMILESCCC(C)C1NC(=O)c2ccccc2C1=CC(=O)NCc1ccccc1
InChIInChI=1S/C22H24N2O2/c1-3-15(2)21-19(17-11-7-8-12-18(17)22(26)24-21)13-20(25)23-14-16-9-5-4-6-10-16/h4-13,15,21H,3,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVPUVKIDRDUPALJ-UHFFFAOYSA-N
XLogP3.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.54
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 N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide?
The IUPAC name of N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide (CID 67102764) is N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide.
What is the SMILES notation for N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide?
The canonical SMILES for N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide is CCC(C)C1NC(=O)c2ccccc2C1=CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide?
The InChIKey is VPUVKIDRDUPALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-3-15(2)21-19(17-11-7-8-12-18(17)22(26)24-21)13-20(25)23-14-16-9-5-4-6-10-16/h4-13,15,21H,3,14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide?
N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide has a molecular weight of 348.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide is sourced from PubChem (CID 67102764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).