3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione

C13H13NO3 — CID 2781307

IUPAC3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C13H13NO3/c1-2-17-13-10(11(15)12(13)16)14-8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKeyJFBJJNQPIJHMPP-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.29
Rot. Bonds5

About 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione

3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 2781307) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID2781307
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C13H13NO3/c1-2-17-13-10(11(15)12(13)16)14-8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKeyJFBJJNQPIJHMPP-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.29
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-Amino-4-(benzylamino)cyclobut-3-ene-1,2-dione
CID 2826631
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
Benzylamino cyclobutenedione
CID 87851950
3-{[(4-Fluorophenyl)methyl]amino}-4-hydroxycyclobut-3-ene-1,2-dione
CID 20950464
tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate
CID 58686250
3-Ethoxy-4-{[(4-methylphenyl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 20950388
3-[Benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 11680250
[(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate
CID 135039558
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

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione (CID 2781307) is 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(NCc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is JFBJJNQPIJHMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13-10(11(15)12(13)16)14-8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3.
What are the key properties of 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 231.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 2781307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).