3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione

C16H20N2O2 — CID 22550390

IUPAC3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCNc1c(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C16H20N2O2/c1-3-18(4-2)11-10-17-14-13(15(19)16(14)20)12-8-6-5-7-9-12/h5-9,17H,3-4,10-11H2,1-2H3
InChIKeyOAQPXPJMQYPEAS-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.70
Rot. Bonds7

About 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione

3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione (PubChem CID 22550390) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione
PubChem CID22550390
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCNc1c(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C16H20N2O2/c1-3-18(4-2)11-10-17-14-13(15(19)16(14)20)12-8-6-5-7-9-12/h5-9,17H,3-4,10-11H2,1-2H3
InChIKeyOAQPXPJMQYPEAS-UHFFFAOYSA-N
XLogP1.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione (CID 22550390) is 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione is CCN(CC)CCNc1c(-c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione?
The InChIKey is OAQPXPJMQYPEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-18(4-2)11-10-17-14-13(15(19)16(14)20)12-8-6-5-7-9-12/h5-9,17H,3-4,10-11H2,1-2H3.
What are the key properties of 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione?
3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione has a molecular weight of 272.35 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).