2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione

C15H25N3O2 — CID 3063568

IUPAC2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CC)CCCCNC1=CC(=O)C(NC)=CC1=O
InChIInChI=1S/C15H25N3O2/c1-4-18(5-2)9-7-6-8-17-13-11-14(19)12(16-3)10-15(13)20/h10-11,16-17H,4-9H2,1-3H3
InChIKeyFSLBHKJXVCYFJY-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.84
Rot. Bonds9

About 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione

2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 3063568) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID3063568
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CC)CCCCNC1=CC(=O)C(NC)=CC1=O
InChIInChI=1S/C15H25N3O2/c1-4-18(5-2)9-7-6-8-17-13-11-14(19)12(16-3)10-15(13)20/h10-11,16-17H,4-9H2,1-3H3
InChIKeyFSLBHKJXVCYFJY-UHFFFAOYSA-N
XLogP0.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
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-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione (CID 3063568) is 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione is CCN(CC)CCCCNC1=CC(=O)C(NC)=CC1=O.
What is the InChIKey of 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FSLBHKJXVCYFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-18(5-2)9-7-6-8-17-13-11-14(19)12(16-3)10-15(13)20/h10-11,16-17H,4-9H2,1-3H3.
What are the key properties of 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 279.38 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butylamino]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3063568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).