2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C15H23NO4 — CID 14852342

IUPAC2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCN(C)C)=C(C)C1=O
InChIInChI=1S/C15H23NO4/c1-10-11(8-6-7-9-16(2)3)13(18)15(20-5)14(19-4)12(10)17/h6-9H2,1-5H3
InChIKeyGJAYZMBPHUXYPG-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.69
Rot. Bonds7

About 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14852342) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID14852342
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCN(C)C)=C(C)C1=O
InChIInChI=1S/C15H23NO4/c1-10-11(8-6-7-9-16(2)3)13(18)15(20-5)14(19-4)12(10)17/h6-9H2,1-5H3
InChIKeyGJAYZMBPHUXYPG-UHFFFAOYSA-N
XLogP1.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 14852342) is 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCN(C)C)=C(C)C1=O.
What is the InChIKey of 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GJAYZMBPHUXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10-11(8-6-7-9-16(2)3)13(18)15(20-5)14(19-4)12(10)17/h6-9H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 281.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14852342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).