4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide

C27H35N3O2 — CID 7966559

IUPAC4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H35N3O2/c1-21(28-25(31)23-12-14-24(15-13-23)27(2,3)4)26(32)30-19-17-29(18-20-30)16-8-11-22-9-6-5-7-10-22/h5-15,21H,16-20H2,1-4H3,(H,28,31)/b11-8+/t21-/m0/s1
InChIKeyXLHHEVGGJMLPCX-MAIVGLDJSA-N
MW433.60 g/mol
LogP3.96
Rot. Bonds6

About 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide (PubChem CID 7966559) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide
PubChem CID7966559
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H35N3O2/c1-21(28-25(31)23-12-14-24(15-13-23)27(2,3)4)26(32)30-19-17-29(18-20-30)16-8-11-22-9-6-5-7-10-22/h5-15,21H,16-20H2,1-4H3,(H,28,31)/b11-8+/t21-/m0/s1
InChIKeyXLHHEVGGJMLPCX-MAIVGLDJSA-N
XLogP3.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide (CID 7966559) is 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide?
The InChIKey is XLHHEVGGJMLPCX-MAIVGLDJSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-21(28-25(31)23-12-14-24(15-13-23)27(2,3)4)26(32)30-19-17-29(18-20-30)16-8-11-22-9-6-5-7-10-22/h5-15,21H,16-20H2,1-4H3,(H,28,31)/b11-8+/t21-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide has a molecular weight of 433.60 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 7966559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).