(3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one

C18H28N2O — CID 102134638

IUPAC(3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)C
InChIInChI=1S/C18H28N2O/c1-12(2)10-15-17(13(3)4)19-16(18(21)20-15)11-14-8-6-5-7-9-14/h5-9,12-13,15-17,19H,10-11H2,1-4H3,(H,20,21)/t15-,16-,17+/m0/s1
InChIKeyAPPZKLIVFCGHMU-YESZJQIVSA-N
MW288.43 g/mol
LogP2.76
Rot. Bonds5

About (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one

(3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one (PubChem CID 102134638) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one
PubChem CID102134638
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name(3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)C
InChIInChI=1S/C18H28N2O/c1-12(2)10-15-17(13(3)4)19-16(18(21)20-15)11-14-8-6-5-7-9-14/h5-9,12-13,15-17,19H,10-11H2,1-4H3,(H,20,21)/t15-,16-,17+/m0/s1
InChIKeyAPPZKLIVFCGHMU-YESZJQIVSA-N
XLogP2.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 45482602
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
5-benzyl-2-(2-methylpropyl)-3-propylimidazolidin-4-one
CID 83243023
3-benzyl-1,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 20676238
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one?
The IUPAC name of (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one (CID 102134638) is (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)C.
What is the InChIKey of (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one?
The InChIKey is APPZKLIVFCGHMU-YESZJQIVSA-N. The full InChI is InChI=1S/C18H28N2O/c1-12(2)10-15-17(13(3)4)19-16(18(21)20-15)11-14-8-6-5-7-9-14/h5-9,12-13,15-17,19H,10-11H2,1-4H3,(H,20,21)/t15-,16-,17+/m0/s1.
What are the key properties of (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one?
(3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one has a molecular weight of 288.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-3-benzyl-6-(2-methylpropyl)-5-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 102134638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).