3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione

C16H28N2O3 — CID 146179844

IUPAC3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCOCCN(C)c1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C16H28N2O3/c1-6-18(7-2)9-11-21-10-8-17(5)14-13(12(3)4)15(19)16(14)20/h12H,6-11H2,1-5H3
InChIKeyFVIZZDLYSKWAQY-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.20
Rot. Bonds10

About 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione

3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione (PubChem CID 146179844) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
PubChem CID146179844
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCOCCN(C)c1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C16H28N2O3/c1-6-18(7-2)9-11-21-10-8-17(5)14-13(12(3)4)15(19)16(14)20/h12H,6-11H2,1-5H3
InChIKeyFVIZZDLYSKWAQY-UHFFFAOYSA-N
XLogP1.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[Methyl(propan-2-yl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 57981978
3-[Ethyl(methyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 58557785
3-[Methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 59832990
2-Ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 71130731
3-[2-[2-[Ethyl(methyl)amino]ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376945
3-Ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione
CID 139376947
3-Tert-butyl-4-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dione
CID 139376948
3-[2-[2-(Diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376949
3-[2-[2-(Dimethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376954
3-Tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179629
3-Tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179630
3-Tert-butyl-2-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179631

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione (CID 146179844) is 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione is CCN(CC)CCOCCN(C)c1c(C(C)C)c(=O)c1=O.
What is the InChIKey of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The InChIKey is FVIZZDLYSKWAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-18(7-2)9-11-21-10-8-17(5)14-13(12(3)4)15(19)16(14)20/h12H,6-11H2,1-5H3.
What are the key properties of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione has a molecular weight of 296.41 g/mol, XLogP of 1.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146179844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).