2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione

C16H26N2O2 — CID 118713177

IUPAC2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)CCNC1=CC(=O)C(NCCC(C)C)=CC1=O
InChIInChI=1S/C16H26N2O2/c1-11(2)5-7-17-13-9-16(20)14(10-15(13)19)18-8-6-12(3)4/h9-12,17-18H,5-8H2,1-4H3
InChIKeyLUXWWOUCHAAEJQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.18
Rot. Bonds8

About 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione

2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 118713177) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID118713177
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)CCNC1=CC(=O)C(NCCC(C)C)=CC1=O
InChIInChI=1S/C16H26N2O2/c1-11(2)5-7-17-13-9-16(20)14(10-15(13)19)18-8-6-12(3)4/h9-12,17-18H,5-8H2,1-4H3
InChIKeyLUXWWOUCHAAEJQ-UHFFFAOYSA-N
XLogP2.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione (CID 118713177) is 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione is CC(C)CCNC1=CC(=O)C(NCCC(C)C)=CC1=O.
What is the InChIKey of 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LUXWWOUCHAAEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11(2)5-7-17-13-9-16(20)14(10-15(13)19)18-8-6-12(3)4/h9-12,17-18H,5-8H2,1-4H3.
What are the key properties of 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 278.40 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118713177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).