2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

C29H35ClN2O3 — CID 71300842

About 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (PubChem CID 71300842) has the molecular formula C29H35ClN2O3 and a molecular weight of 495.06 g/mol. Its IUPAC name is 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
• PubChem CID: 71300842
• Molecular Formula: C29H35ClN2O3
• Molecular Weight: 495.06 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
• SMILES: COc1ccc2cc([C@H](C)C(=O)OCCN3CCN(C/C=C/c4ccccc4)CC3)ccc2c1.Cl
• InChI: InChI=1S/C29H34N2O3.ClH/c1-23(25-10-11-27-22-28(33-2)13-12-26(27)21-25)29(32)34-20-19-31-17-15-30(16-18-31)14-6-9-24-7-4-3-5-8-24;/h3-13,21-23H,14-20H2,1-2H3;1H/b9-6+;/t23-;/m0./s1
• InChIKey: JLQJLXWQDKWZPQ-MZWWTICWSA-N
• XLogP: 5.25
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.06
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?

The IUPAC name of 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (CID 71300842) is 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.

What is the SMILES notation for 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?

The canonical SMILES for 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is COc1ccc2cc([C@H](C)C(=O)OCCN3CCN(C/C=C/c4ccccc4)CC3)ccc2c1.Cl.

What is the InChIKey of 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?

The InChIKey is JLQJLXWQDKWZPQ-MZWWTICWSA-N. The full InChI is InChI=1S/C29H34N2O3.ClH/c1-23(25-10-11-27-22-28(33-2)13-12-26(27)21-25)29(32)34-20-19-31-17-15-30(16-18-31)14-6-9-24-7-4-3-5-8-24;/h3-13,21-23H,14-20H2,1-2H3;1H/b9-6+;/t23-;/m0./s1.

What are the key properties of 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?

2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride has a molecular weight of 495.06 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 71300842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).