N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

C24H30N2O2 — CID 118940422

About N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (PubChem CID 118940422) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
• PubChem CID: 118940422
• Molecular Formula: C24H30N2O2
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.23
• IUPAC Name: N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1
• InChI: InChI=1S/C24H30N2O2/c1-17(25-18(2)27)20-11-9-19(10-12-20)15-26-14-13-23-21(16-26)5-3-8-24(23)28-22-6-4-7-22/h3,5,8-12,17,22H,4,6-7,13-16H2,1-2H3,(H,25,27)/t17-/m0/s1
• InChIKey: WZOIXHDVNMWJHA-KRWDZBQOSA-N
• XLogP: 4.37
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (CID 118940422) is N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?

The InChIKey is WZOIXHDVNMWJHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-17(25-18(2)27)20-11-9-19(10-12-20)15-26-14-13-23-21(16-26)5-3-8-24(23)28-22-6-4-7-22/h3,5,8-12,17,22H,4,6-7,13-16H2,1-2H3,(H,25,27)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide has a molecular weight of 378.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).