2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione

C19H22N2O2 — CID 170909478

IUPAC2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCN(c3ccccc3C)CC2)=CC1=O
InChIInChI=1S/C19H22N2O2/c1-13-6-4-5-7-16(13)20-8-10-21(11-9-20)17-12-18(22)14(2)15(3)19(17)23/h4-7,12H,8-11H2,1-3H3
InChIKeyPAYBLRZFNDNLDL-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.49
Rot. Bonds2

About 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 170909478) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID170909478
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCN(c3ccccc3C)CC2)=CC1=O
InChIInChI=1S/C19H22N2O2/c1-13-6-4-5-7-16(13)20-8-10-21(11-9-20)17-12-18(22)14(2)15(3)19(17)23/h4-7,12H,8-11H2,1-3H3
InChIKeyPAYBLRZFNDNLDL-UHFFFAOYSA-N
XLogP2.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.49
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 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione (CID 170909478) is 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(N2CCN(c3ccccc3C)CC2)=CC1=O.
What is the InChIKey of 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PAYBLRZFNDNLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-6-4-5-7-16(13)20-8-10-21(11-9-20)17-12-18(22)14(2)15(3)19(17)23/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 310.40 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[4-(2-methylphenyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 170909478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).