N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride

C26H39Cl2N3O4 — CID 69330596

About N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride

N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride (PubChem CID 69330596) has the molecular formula C26H39Cl2N3O4 and a molecular weight of 528.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride
• PubChem CID: 69330596
• Molecular Formula: C26H39Cl2N3O4
• Molecular Weight: 528.52 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride
• SMILES: CN(C)CCNC(=O)COc1ccc2c(c1)CC(NC[C@H](O)COc1ccccc1)CCC2.Cl.Cl
• InChI: InChI=1S/C26H37N3O4.2ClH/c1-29(2)14-13-27-26(31)19-33-25-12-11-20-7-6-8-22(15-21(20)16-25)28-17-23(30)18-32-24-9-4-3-5-10-24;;/h3-5,9-12,16,22-23,28,30H,6-8,13-15,17-19H2,1-2H3,(H,27,31);2*1H/t22?,23-;;/m0../s1
• InChIKey: BOIYWSBHAUJUGJ-OLBPYZPGSA-N
• XLogP: 2.86
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride (CID 69330596) is N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride is CN(C)CCNC(=O)COc1ccc2c(c1)CC(NC[C@H](O)COc1ccccc1)CCC2.Cl.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride?

The InChIKey is BOIYWSBHAUJUGJ-OLBPYZPGSA-N. The full InChI is InChI=1S/C26H37N3O4.2ClH/c1-29(2)14-13-27-26(31)19-33-25-12-11-20-7-6-8-22(15-21(20)16-25)28-17-23(30)18-32-24-9-4-3-5-10-24;;/h3-5,9-12,16,22-23,28,30H,6-8,13-15,17-19H2,1-2H3,(H,27,31);2*1H/t22?,23-;;/m0../s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride?

N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride has a molecular weight of 528.52 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride is sourced from PubChem (CID 69330596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).