2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione

C17H27NO2 — CID 71285671

IUPAC2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCN(C)CCC(C)(C)C1=C(C)C(=O)C=C(C)C1=O
InChIInChI=1S/C17H27NO2/c1-7-9-18(6)10-8-17(4,5)15-13(3)14(19)11-12(2)16(15)20/h11H,7-10H2,1-6H3
InChIKeyFOQKIXFGQOAOCI-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.16
Rot. Bonds6

About 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione

2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 71285671) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID71285671
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCN(C)CCC(C)(C)C1=C(C)C(=O)C=C(C)C1=O
InChIInChI=1S/C17H27NO2/c1-7-9-18(6)10-8-17(4,5)15-13(3)14(19)11-12(2)16(15)20/h11H,7-10H2,1-6H3
InChIKeyFOQKIXFGQOAOCI-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 71285671) is 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione is CCCN(C)CCC(C)(C)C1=C(C)C(=O)C=C(C)C1=O.
What is the InChIKey of 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FOQKIXFGQOAOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-7-9-18(6)10-8-17(4,5)15-13(3)14(19)11-12(2)16(15)20/h11H,7-10H2,1-6H3.
What are the key properties of 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione?
2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 277.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71285671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).