3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione

C14H15NO3 — CID 20950388

IUPAC3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccc(C)cc2)c(=O)c1=O
InChIInChI=1S/C14H15NO3/c1-3-18-14-11(12(16)13(14)17)15-8-10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3
InChIKeyYSHAANNFJQCIFM-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.60
Rot. Bonds5

About 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione

3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 20950388) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID20950388
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccc(C)cc2)c(=O)c1=O
InChIInChI=1S/C14H15NO3/c1-3-18-14-11(12(16)13(14)17)15-8-10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3
InChIKeyYSHAANNFJQCIFM-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 11321644
3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-methoxy-3-cyclobutene-1,2-dione
CID 102337149
3-Cyclobutene-1,2-dione, 3-methoxy-4-[(phenylmethyl)amino]-
CID 11206716
3-{[(4-Fluorophenyl)methyl]amino}-4-hydroxycyclobut-3-ene-1,2-dione
CID 20950464
3-(Benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 2781307
3-[Benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 11680250
3-(Cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione
CID 135044024
3-Ethoxy-4-{[(4-fluorophenyl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 20950417
3-Methoxy-4-{[4-(trifluoromethyl)benzyl]amino}cyclobut-3-ene-1,2-dione
CID 146026324
3-((3,5-Bis(trifluoromethyl)benzyl)amino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 154729722
3-Ethoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 162534764
3-[(2-Chlorobenzyl)amino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 20950374

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 20950388) is 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione is CCOc1c(NCc2ccc(C)cc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is YSHAANNFJQCIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-18-14-11(12(16)13(14)17)15-8-10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3.
What are the key properties of 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 245.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20950388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).