3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide

C23H30N2O — CID 71129138

About 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide

3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide (PubChem CID 71129138) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide
• PubChem CID: 71129138
• Molecular Formula: C23H30N2O
• Molecular Weight: 350.51 g/mol
• Exact Mass: 350.24
• IUPAC Name: 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide
• SMILES: Cc1ccc2c(c1)CCN(c1ccc(NC(=O)CC(C)(C)C)c(C)c1)C2
• InChI: InChI=1S/C23H30N2O/c1-16-6-7-19-15-25(11-10-18(19)12-16)20-8-9-21(17(2)13-20)24-22(26)14-23(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,24,26)
• InChIKey: CIHHYFXAJSIERD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide (CID 71129138) is 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide is Cc1ccc2c(c1)CCN(c1ccc(NC(=O)CC(C)(C)C)c(C)c1)C2.

What is the InChIKey of 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide?

The InChIKey is CIHHYFXAJSIERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-16-6-7-19-15-25(11-10-18(19)12-16)20-8-9-21(17(2)13-20)24-22(26)14-23(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,24,26).

What are the key properties of 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide?

3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide has a molecular weight of 350.51 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide is sourced from PubChem (CID 71129138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).