(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one

C25H33N3O2 — CID 73212445

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O2/c1-19-16-22(29)17-20(2)23(19)18-24(26)25(30)28-14-12-27(13-15-28)11-7-6-10-21-8-4-3-5-9-21/h3-9,16-17,24,29H,10-15,18,26H2,1-2H3/b7-6+/t24-/m0/s1
InChIKeyIIWYJZIIZNWOMN-JXSPYEIYSA-N
MW407.56 g/mol
LogP2.82
Rot. Bonds7

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 73212445) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID73212445
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O2/c1-19-16-22(29)17-20(2)23(19)18-24(26)25(30)28-14-12-27(13-15-28)11-7-6-10-21-8-4-3-5-9-21/h3-9,16-17,24,29H,10-15,18,26H2,1-2H3/b7-6+/t24-/m0/s1
InChIKeyIIWYJZIIZNWOMN-JXSPYEIYSA-N
XLogP2.82
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one (CID 73212445) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is IIWYJZIIZNWOMN-JXSPYEIYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19-16-22(29)17-20(2)23(19)18-24(26)25(30)28-14-12-27(13-15-28)11-7-6-10-21-8-4-3-5-9-21/h3-9,16-17,24,29H,10-15,18,26H2,1-2H3/b7-6+/t24-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 407.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 73212445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).