2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione

C21H26N2O3 — CID 2309754

IUPAC2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccccc1N1CCN(C2=CC(=O)C(C(C)(C)C)=CC2=O)CC1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)15-13-19(25)17(14-18(15)24)23-11-9-22(10-12-23)16-7-5-6-8-20(16)26-4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyIASOKJWXECHXAN-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.83
Rot. Bonds3

About 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 2309754) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID2309754
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccccc1N1CCN(C2=CC(=O)C(C(C)(C)C)=CC2=O)CC1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)15-13-19(25)17(14-18(15)24)23-11-9-22(10-12-23)16-7-5-6-8-20(16)26-4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyIASOKJWXECHXAN-UHFFFAOYSA-N
XLogP2.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
4-tert-butyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135644971
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 91669754
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
1-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1085530
1-ethynyl-4-(2-methoxyphenyl)piperazine
CID 67760707
4-(2-methoxyphenyl)piperazine-1-carbaldehyde;2-methylpropane
CID 176933740
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 113077346
1-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 23932557

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione (CID 2309754) is 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione is COc1ccccc1N1CCN(C2=CC(=O)C(C(C)(C)C)=CC2=O)CC1.
What is the InChIKey of 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IASOKJWXECHXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)15-13-19(25)17(14-18(15)24)23-11-9-22(10-12-23)16-7-5-6-8-20(16)26-4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 354.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2309754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).