3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione

C17H30N2O2 — CID 139376787

IUPAC3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCN(CC)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H30N2O2/c1-7-19(8-2)14-13(15(20)16(14)21)18(6)12-10-9-11-17(3,4)5/h7-12H2,1-6H3
InChIKeyXDBWCPZNWKCQHN-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.78
Rot. Bonds8

About 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione

3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 139376787) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID139376787
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCN(CC)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H30N2O2/c1-7-19(8-2)14-13(15(20)16(14)21)18(6)12-10-9-11-17(3,4)5/h7-12H2,1-6H3
InChIKeyXDBWCPZNWKCQHN-UHFFFAOYSA-N
XLogP2.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 139376787) is 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione is CCN(CC)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is XDBWCPZNWKCQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-7-19(8-2)14-13(15(20)16(14)21)18(6)12-10-9-11-17(3,4)5/h7-12H2,1-6H3.
What are the key properties of 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 294.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).