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

C24H32N2O4 — CID 57017580

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

2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide (PubChem CID 57017580) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide
• PubChem CID: 57017580
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: 2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide
• SMILES: CCNC(=O)COc1ccc2c(c1)C(N)C(C[C@H](O)COc1ccccc1)CCC2
• InChI: InChI=1S/C24H32N2O4/c1-2-26-23(28)16-30-21-12-11-17-7-6-8-18(24(25)22(17)14-21)13-19(27)15-29-20-9-4-3-5-10-20/h3-5,9-12,14,18-19,24,27H,2,6-8,13,15-16,25H2,1H3,(H,26,28)/t18?,19-,24?/m0/s1
• InChIKey: LRNMFZNOCDCNDR-SZTYLXMGSA-N
• XLogP: 2.98
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide (CID 57017580) is 2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide.

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

The canonical SMILES for 2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide is CCNC(=O)COc1ccc2c(c1)C(N)C(C[C@H](O)COc1ccccc1)CCC2.

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

The InChIKey is LRNMFZNOCDCNDR-SZTYLXMGSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-2-26-23(28)16-30-21-12-11-17-7-6-8-18(24(25)22(17)14-21)13-19(27)15-29-20-9-4-3-5-10-20/h3-5,9-12,14,18-19,24,27H,2,6-8,13,15-16,25H2,1H3,(H,26,28)/t18?,19-,24?/m0/s1.

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

2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide has a molecular weight of 412.53 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-ethylacetamide is sourced from PubChem (CID 57017580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).