ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride

C29H36ClNO5 — CID 70387768

About ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride

ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride (PubChem CID 70387768) has the molecular formula C29H36ClNO5 and a molecular weight of 514.06 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride
• PubChem CID: 70387768
• Molecular Formula: C29H36ClNO5
• Molecular Weight: 514.06 g/mol
• Exact Mass: 513.23
• IUPAC Name: ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride
• SMILES: CCOC(=O)COc1ccc(C[C@@H](C)N(C[C@@H](O)c2ccccc2)C[C@@H](O)c2ccccc2)cc1.Cl
• InChI: InChI=1S/C29H35NO5.ClH/c1-3-34-29(33)21-35-26-16-14-23(15-17-26)18-22(2)30(19-27(31)24-10-6-4-7-11-24)20-28(32)25-12-8-5-9-13-25;/h4-17,22,27-28,31-32H,3,18-21H2,1-2H3;1H/t22-,27-,28-;/m1./s1
• InChIKey: FTNWIEVWOHAGEW-XKNXESSTSA-N
• XLogP: 4.75
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.06
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride?

The IUPAC name of ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride (CID 70387768) is ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride is CCOC(=O)COc1ccc(C[C@@H](C)N(C[C@@H](O)c2ccccc2)C[C@@H](O)c2ccccc2)cc1.Cl.

What is the InChIKey of ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride?

The InChIKey is FTNWIEVWOHAGEW-XKNXESSTSA-N. The full InChI is InChI=1S/C29H35NO5.ClH/c1-3-34-29(33)21-35-26-16-14-23(15-17-26)18-22(2)30(19-27(31)24-10-6-4-7-11-24)20-28(32)25-12-8-5-9-13-25;/h4-17,22,27-28,31-32H,3,18-21H2,1-2H3;1H/t22-,27-,28-;/m1./s1.

What are the key properties of ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride?

ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride has a molecular weight of 514.06 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 70387768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).