(3S)-3-(4-phenylbutyl)piperazine-2,5-dione

C14H18N2O2 — CID 69365417

IUPAC(3S)-3-(4-phenylbutyl)piperazine-2,5-dione
SMILESO=C1CNC(=O)[C@H](CCCCc2ccccc2)N1
InChIInChI=1S/C14H18N2O2/c17-13-10-15-14(18)12(16-13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyZHWKVAXPRSDPRN-LBPRGKRZSA-N
MW246.31 g/mol
LogP1.01
Rot. Bonds5

About (3S)-3-(4-phenylbutyl)piperazine-2,5-dione

(3S)-3-(4-phenylbutyl)piperazine-2,5-dione (PubChem CID 69365417) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S)-3-(4-phenylbutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-phenylbutyl)piperazine-2,5-dione
PubChem CID69365417
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(3S)-3-(4-phenylbutyl)piperazine-2,5-dione
SMILESO=C1CNC(=O)[C@H](CCCCc2ccccc2)N1
InChIInChI=1S/C14H18N2O2/c17-13-10-15-14(18)12(16-13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyZHWKVAXPRSDPRN-LBPRGKRZSA-N
XLogP1.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-benzylpiperazine-2,5-dione
CID 928691
(3R)-3-(phenylmethoxymethyl)piperazine-2,5-dione
CID 69212263
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
CID 45115653
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
N-[3-[(2S,5S,8S,14R)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
CID 5289136
2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 102015235
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
(3S)-3-(2-hydroxyethyl)piperazine-2,5-dione
CID 16639267
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
4-cyclopropylbutylbenzene
CID 10261592
2-[3-[(5R,11R)-14-benzyl-11-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 140752504

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-phenylbutyl)piperazine-2,5-dione?
The IUPAC name of (3S)-3-(4-phenylbutyl)piperazine-2,5-dione (CID 69365417) is (3S)-3-(4-phenylbutyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-phenylbutyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-3-(4-phenylbutyl)piperazine-2,5-dione is O=C1CNC(=O)[C@H](CCCCc2ccccc2)N1.
What is the InChIKey of (3S)-3-(4-phenylbutyl)piperazine-2,5-dione?
The InChIKey is ZHWKVAXPRSDPRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-13-10-15-14(18)12(16-13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-(4-phenylbutyl)piperazine-2,5-dione?
(3S)-3-(4-phenylbutyl)piperazine-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-phenylbutyl)piperazine-2,5-dione is sourced from PubChem (CID 69365417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).