ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione

C35H52N2O4 — CID 162429953

IUPACethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione
SMILESCC.CC.CC(C)=CCCOc1ccc(CCC2NC(=O)C(Cc3ccc(OCCC=C(C)C)cc3)NC2=O)cc1
InChIInChI=1S/C31H40N2O4.2C2H6/c1-22(2)7-5-19-36-26-14-9-24(10-15-26)13-18-28-30(34)33-29(31(35)32-28)21-25-11-16-27(17-12-25)37-20-6-8-23(3)4;2*1-2/h7-12,14-17,28-29H,5-6,13,18-21H2,1-4H3,(H,32,35)(H,33,34);2*1-2H3
InChIKeyDWOMLUYYWUJFQX-UHFFFAOYSA-N
MW564.81 g/mol
LogP7.37
Rot. Bonds13

About ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione

ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione (PubChem CID 162429953) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Nameethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione
PubChem CID162429953
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC Nameethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione
SMILESCC.CC.CC(C)=CCCOc1ccc(CCC2NC(=O)C(Cc3ccc(OCCC=C(C)C)cc3)NC2=O)cc1
InChIInChI=1S/C31H40N2O4.2C2H6/c1-22(2)7-5-19-36-26-14-9-24(10-15-26)13-18-28-30(34)33-29(31(35)32-28)21-25-11-16-27(17-12-25)37-20-6-8-23(3)4;2*1-2/h7-12,14-17,28-29H,5-6,13,18-21H2,1-4H3,(H,32,35)(H,33,34);2*1-2H3
InChIKeyDWOMLUYYWUJFQX-UHFFFAOYSA-N
XLogP7.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione
CID 168859066
4-(4-methylpent-3-enoxy)benzaldehyde
CID 139652723
6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
CID 163095304
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(3R,6R)-3-methyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155546623
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
CID 170157032
(4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
CID 89307729
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione
CID 170070503
[(3R,4S,5R)-4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl] acetate
CID 134863514

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione (CID 162429953) is ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione is CC.CC.CC(C)=CCCOc1ccc(CCC2NC(=O)C(Cc3ccc(OCCC=C(C)C)cc3)NC2=O)cc1.
What is the InChIKey of ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is DWOMLUYYWUJFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4.2C2H6/c1-22(2)7-5-19-36-26-14-9-24(10-15-26)13-18-28-30(34)33-29(31(35)32-28)21-25-11-16-27(17-12-25)37-20-6-8-23(3)4;2*1-2/h7-12,14-17,28-29H,5-6,13,18-21H2,1-4H3,(H,32,35)(H,33,34);2*1-2H3.
What are the key properties of ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione?
ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 564.81 g/mol, XLogP of 7.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 162429953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).