(6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione

C18H26N2O3 — CID 102422649

IUPAC(6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione
SMILESCCCCCCC1(CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C18H26N2O3/c1-2-3-4-8-11-18(13-21)17(23)19-15(16(22)20-18)12-14-9-6-5-7-10-14/h5-7,9-10,15,21H,2-4,8,11-13H2,1H3,(H,19,23)(H,20,22)/t15-,18?/m0/s1
InChIKeyQHMIXRBBFCVGQZ-BUSXIPJBSA-N
MW318.42 g/mol
LogP1.55
Rot. Bonds8

About (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione

(6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione (PubChem CID 102422649) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione
PubChem CID102422649
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione
SMILESCCCCCCC1(CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C18H26N2O3/c1-2-3-4-8-11-18(13-21)17(23)19-15(16(22)20-18)12-14-9-6-5-7-10-14/h5-7,9-10,15,21H,2-4,8,11-13H2,1H3,(H,19,23)(H,20,22)/t15-,18?/m0/s1
InChIKeyQHMIXRBBFCVGQZ-BUSXIPJBSA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215
6-benzylpiperazine-2,3,5-trione
CID 14446168
3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione
CID 162987141
5-benzyl-3-hexyl-2-methylimidazolidin-4-one
CID 83263610
5-benzyl-5-butylimidazolidine-2,4-dione
CID 174713775
2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one
CID 137492117
2-fluoroacetic acid;nonylbenzene
CID 162096715
(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one
CID 156771960
hexylbenzene;hydrogen peroxide
CID 90001206
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione?
The IUPAC name of (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione (CID 102422649) is (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione.
What is the SMILES notation for (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione?
The canonical SMILES for (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione is CCCCCCC1(CO)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione?
The InChIKey is QHMIXRBBFCVGQZ-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-4-8-11-18(13-21)17(23)19-15(16(22)20-18)12-14-9-6-5-7-10-14/h5-7,9-10,15,21H,2-4,8,11-13H2,1H3,(H,19,23)(H,20,22)/t15-,18?/m0/s1.
What are the key properties of (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione?
(6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione has a molecular weight of 318.42 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione is sourced from PubChem (CID 102422649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).