2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride

About 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride

2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride (PubChem CID 70181665) has the molecular formula C25H35ClN2O4S and a molecular weight of 495.09 g/mol. Its IUPAC name is 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name	2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride
PubChem CID	70181665
Molecular Formula	C25H35ClN2O4S
Molecular Weight	495.09 g/mol
Exact Mass	494.20
IUPAC Name	2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride
SMILES	CSCCNC(=O)COc1ccc2c(c1N)CC(C[C@H](O)COc1ccccc1)CCC2.Cl
InChI	InChI=1S/C25H34N2O4S.ClH/c1-32-13-12-27-24(29)17-31-23-11-10-19-7-5-6-18(15-22(19)25(23)26)14-20(28)16-30-21-8-3-2-4-9-21;/h2-4,8-11,18,20,28H,5-7,12-17,26H2,1H3,(H,27,29);1H/t18?,20-;/m0./s1
InChIKey	VUVOPDCYSPZAEU-PTTASYIOSA-N
XLogP	3.87
TPSA	93.81 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.09
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride?

The IUPAC name of 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride (CID 70181665) is 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride.

What is the SMILES notation for 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride?

The canonical SMILES for 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride is CSCCNC(=O)COc1ccc2c(c1N)CC(C[C@H](O)COc1ccccc1)CCC2.Cl.

What is the InChIKey of 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride?

The InChIKey is VUVOPDCYSPZAEU-PTTASYIOSA-N. The full InChI is InChI=1S/C25H34N2O4S.ClH/c1-32-13-12-27-24(29)17-31-23-11-10-19-7-5-6-18(15-22(19)25(23)26)14-20(28)16-30-21-8-3-2-4-9-21;/h2-4,8-11,18,20,28H,5-7,12-17,26H2,1H3,(H,27,29);1H/t18?,20-;/m0./s1.

What are the key properties of 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride?

2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride has a molecular weight of 495.09 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride is sourced from PubChem (CID 70181665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).