(3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione

C30H44N4O2 — CID 162087716

IUPAC(3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O.CC(C)C[C@H]1CN(Cc2ccccc2)CCN1
InChIInChI=1S/C15H20N2O2.C15H24N2/c1-11(2)8-13-15(19)17(10-14(18)16-13)9-12-6-4-3-5-7-12;1-13(2)10-15-12-17(9-8-16-15)11-14-6-4-3-5-7-14/h3-7,11,13H,8-10H2,1-2H3,(H,16,18);3-7,13,15-16H,8-12H2,1-2H3/t13-;15-/m00/s1
InChIKeyZDEOZQVDFHLIIZ-VMFAFTOVSA-N
MW492.71 g/mol
LogP4.07
Rot. Bonds8

About (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione

(3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 162087716) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID162087716
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name(3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O.CC(C)C[C@H]1CN(Cc2ccccc2)CCN1
InChIInChI=1S/C15H20N2O2.C15H24N2/c1-11(2)8-13-15(19)17(10-14(18)16-13)9-12-6-4-3-5-7-12;1-13(2)10-15-12-17(9-8-16-15)11-14-6-4-3-5-7-14/h3-7,11,13H,8-10H2,1-2H3,(H,16,18);3-7,13,15-16H,8-12H2,1-2H3/t13-;15-/m00/s1
InChIKeyZDEOZQVDFHLIIZ-VMFAFTOVSA-N
XLogP4.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione (CID 162087716) is (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O.CC(C)C[C@H]1CN(Cc2ccccc2)CCN1.
What is the InChIKey of (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is ZDEOZQVDFHLIIZ-VMFAFTOVSA-N. The full InChI is InChI=1S/C15H20N2O2.C15H24N2/c1-11(2)8-13-15(19)17(10-14(18)16-13)9-12-6-4-3-5-7-12;1-13(2)10-15-12-17(9-8-16-15)11-14-6-4-3-5-7-14/h3-7,11,13H,8-10H2,1-2H3,(H,16,18);3-7,13,15-16H,8-12H2,1-2H3/t13-;15-/m00/s1.
What are the key properties of (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione?
(3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 492.71 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 162087716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).