6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione

C25H30N2O4 — CID 163095304

IUPAC6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
SMILESCOc1ccc(CC2C(=O)NC(Cc3ccc(OCC=C(C)C)cc3)C(=O)N2C)cc1
InChIInChI=1S/C25H30N2O4/c1-17(2)13-14-31-21-11-7-18(8-12-21)15-22-25(29)27(3)23(24(28)26-22)16-19-5-9-20(30-4)10-6-19/h5-13,22-23H,14-16H2,1-4H3,(H,26,28)
InChIKeyJITDHMNQRKIKJY-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.15
Rot. Bonds8

About 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione

6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione (PubChem CID 163095304) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
PubChem CID163095304
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
SMILESCOc1ccc(CC2C(=O)NC(Cc3ccc(OCC=C(C)C)cc3)C(=O)N2C)cc1
InChIInChI=1S/C25H30N2O4/c1-17(2)13-14-31-21-11-7-18(8-12-21)15-22-25(29)27(3)23(24(28)26-22)16-19-5-9-20(30-4)10-6-19/h5-13,22-23H,14-16H2,1-4H3,(H,26,28)
InChIKeyJITDHMNQRKIKJY-UHFFFAOYSA-N
XLogP3.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione (CID 163095304) is 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione is COc1ccc(CC2C(=O)NC(Cc3ccc(OCC=C(C)C)cc3)C(=O)N2C)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is JITDHMNQRKIKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(2)13-14-31-21-11-7-18(8-12-21)15-22-25(29)27(3)23(24(28)26-22)16-19-5-9-20(30-4)10-6-19/h5-13,22-23H,14-16H2,1-4H3,(H,26,28).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione?
6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 422.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 163095304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).