2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide

C30H44FN3O — CID 155709756

About 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide

2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide (PubChem CID 155709756) has the molecular formula C30H44FN3O and a molecular weight of 481.70 g/mol. Its IUPAC name is 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
• PubChem CID: 155709756
• Molecular Formula: C30H44FN3O
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.35
• IUPAC Name: 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
• SMILES: CCN1CCc2cc(C(C)C)ccc2C1(C)C.CN(C)C(=O)CN1CCc2ccc(CF)cc2C1
• InChI: InChI=1S/C16H25N.C14H19FN2O/c1-6-17-10-9-14-11-13(12(2)3)7-8-15(14)16(17,4)5;1-16(2)14(18)10-17-6-5-12-4-3-11(8-15)7-13(12)9-17/h7-8,11-12H,6,9-10H2,1-5H3;3-4,7H,5-6,8-10H2,1-2H3
• InChIKey: SNDPDSFZMRFBNZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide (CID 155709756) is 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide is CCN1CCc2cc(C(C)C)ccc2C1(C)C.CN(C)C(=O)CN1CCc2ccc(CF)cc2C1.

What is the InChIKey of 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide?

The InChIKey is SNDPDSFZMRFBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N.C14H19FN2O/c1-6-17-10-9-14-11-13(12(2)3)7-8-15(14)16(17,4)5;1-16(2)14(18)10-17-6-5-12-4-3-11(8-15)7-13(12)9-17/h7-8,11-12H,6,9-10H2,1-5H3;3-4,7H,5-6,8-10H2,1-2H3.

What are the key properties of 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide?

2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide has a molecular weight of 481.70 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155709756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).