3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione

C18H18N2O4 — CID 53368651

IUPAC3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1CCNc1c(NCc2ccco2)c(=O)c1=O
InChIInChI=1S/C18H18N2O4/c1-23-14-7-3-2-5-12(14)8-9-19-15-16(18(22)17(15)21)20-11-13-6-4-10-24-13/h2-7,10,19-20H,8-9,11H2,1H3
InChIKeyFBZQGDCFZFXKBO-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.15
Rot. Bonds8

About 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione

3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 53368651) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID53368651
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1CCNc1c(NCc2ccco2)c(=O)c1=O
InChIInChI=1S/C18H18N2O4/c1-23-14-7-3-2-5-12(14)8-9-19-15-16(18(22)17(15)21)20-11-13-6-4-10-24-13/h2-7,10,19-20H,8-9,11H2,1H3
InChIKeyFBZQGDCFZFXKBO-UHFFFAOYSA-N
XLogP2.15
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 53368502
3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53370205
2-(furan-2-ylmethylamino)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109169326
1-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine
CID 106259587
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232772
3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 71964875
3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51043955
1-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 110933655
furan-2-ylmethyl-[(2-methoxyphenyl)methyl]azanium
CID 4090515
4-(furan-2-ylmethylamino)-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109209456
N-(furan-2-ylmethyl)-2-[3-(2-methoxyphenyl)propanoylamino]benzamide
CID 51283919
N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109254883

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione (CID 53368651) is 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione is COc1ccccc1CCNc1c(NCc2ccco2)c(=O)c1=O.
What is the InChIKey of 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is FBZQGDCFZFXKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-14-7-3-2-5-12(14)8-9-19-15-16(18(22)17(15)21)20-11-13-6-4-10-24-13/h2-7,10,19-20H,8-9,11H2,1H3.
What are the key properties of 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 326.35 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53368651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).