3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

C22H35N3O5 — CID 129239447

IUPAC3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESCCC(O)CN(CCCCC1NC(=O)C(Cc2ccc(O)cc2)NC1=O)CC(C)O
InChIInChI=1S/C22H35N3O5/c1-3-17(27)14-25(13-15(2)26)11-5-4-6-19-21(29)24-20(22(30)23-19)12-16-7-9-18(28)10-8-16/h7-10,15,17,19-20,26-28H,3-6,11-14H2,1-2H3,(H,23,30)(H,24,29)
InChIKeyJFNKBTHHJRZJFM-UHFFFAOYSA-N
MW421.54 g/mol
LogP0.54
Rot. Bonds12

About 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 129239447) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
PubChem CID129239447
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESCCC(O)CN(CCCCC1NC(=O)C(Cc2ccc(O)cc2)NC1=O)CC(C)O
InChIInChI=1S/C22H35N3O5/c1-3-17(27)14-25(13-15(2)26)11-5-4-6-19-21(29)24-20(22(30)23-19)12-16-7-9-18(28)10-8-16/h7-10,15,17,19-20,26-28H,3-6,11-14H2,1-2H3,(H,23,30)(H,24,29)
InChIKeyJFNKBTHHJRZJFM-UHFFFAOYSA-N
XLogP0.54
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118606202
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603390
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603384
3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione
CID 167202020
3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione
CID 147749001
(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118616215
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
CID 23423726
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 162667573
6-[4-[bis(2-hydroxypentadecyl)amino]butyl]-1-(2-hydroxypentadecyl)-3-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;3-[4-[bis(2-hydroxypentadecyl)amino]butyl]-6-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;6-[4-[bis(2-hydroxytetradecyl)amino]butyl]-3-[4-[2-hydroxypropyl(2-methyltetradecyl)amino]butyl]-1-(2-hydroxytetradecyl)piperazine-2,5-dione
CID 157070862
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (CID 129239447) is 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is CCC(O)CN(CCCCC1NC(=O)C(Cc2ccc(O)cc2)NC1=O)CC(C)O.
What is the InChIKey of 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is JFNKBTHHJRZJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-3-17(27)14-25(13-15(2)26)11-5-4-6-19-21(29)24-20(22(30)23-19)12-16-7-9-18(28)10-8-16/h7-10,15,17,19-20,26-28H,3-6,11-14H2,1-2H3,(H,23,30)(H,24,29).
What are the key properties of 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 421.54 g/mol, XLogP of 0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 129239447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).