2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C20H28N2O4 — CID 67159567

IUPAC2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)N1CCN(C(=O)C(C)CCC2=C(C)C(=O)C(C)=C(C)C2=O)CC1
InChIInChI=1S/C20H28N2O4/c1-12(20(26)22-10-8-21(9-11-22)16(5)23)6-7-17-15(4)18(24)13(2)14(3)19(17)25/h12H,6-11H2,1-5H3
InChIKeyOBFWHXHRSFFQLH-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.90
Rot. Bonds4

About 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67159567) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID67159567
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)N1CCN(C(=O)C(C)CCC2=C(C)C(=O)C(C)=C(C)C2=O)CC1
InChIInChI=1S/C20H28N2O4/c1-12(20(26)22-10-8-21(9-11-22)16(5)23)6-7-17-15(4)18(24)13(2)14(3)19(17)25/h12H,6-11H2,1-5H3
InChIKeyOBFWHXHRSFFQLH-UHFFFAOYSA-N
XLogP1.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 67159567) is 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC(=O)N1CCN(C(=O)C(C)CCC2=C(C)C(=O)C(C)=C(C)C2=O)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OBFWHXHRSFFQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-12(20(26)22-10-8-21(9-11-22)16(5)23)6-7-17-15(4)18(24)13(2)14(3)19(17)25/h12H,6-11H2,1-5H3.
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 360.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67159567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).