3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione

C12H14N2O4 — CID 53368502

IUPAC3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(NCc2ccco2)c(=O)c1=O
InChIInChI=1S/C12H14N2O4/c1-17-6-4-13-9-10(12(16)11(9)15)14-7-8-3-2-5-18-8/h2-3,5,13-14H,4,6-7H2,1H3
InChIKeyGAAPKRUJZJBKTO-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.55
Rot. Bonds7

About 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione

3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53368502) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53368502
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(NCc2ccco2)c(=O)c1=O
InChIInChI=1S/C12H14N2O4/c1-17-6-4-13-9-10(12(16)11(9)15)14-7-8-3-2-5-18-8/h2-3,5,13-14H,4,6-7H2,1H3
InChIKeyGAAPKRUJZJBKTO-UHFFFAOYSA-N
XLogP0.55
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53368651
3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53370205
3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 71964875
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232772
N-(furan-2-ylmethyl)-2-(2-methoxyethylamino)acetamide
CID 3229603
3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369783
2-(furan-2-ylmethylamino)-N-(2-methoxyethyl)propanamide
CID 43086708
5-(furan-2-ylmethylamino)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227645
2-(2-methoxyethyl)furan
CID 19010334
N-(furan-2-ylmethyl)-2-(2-methoxyethylamino)acetamide;oxalic acid
CID 175652948
N-[2-(furan-2-ylmethoxy)ethyl]-2-methoxyethanamine
CID 62565000
N'-(furan-2-ylmethyl)-N-(3-methoxypropyl)propanediamide
CID 108943248

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (CID 53368502) is 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is COCCNc1c(NCc2ccco2)c(=O)c1=O.
What is the InChIKey of 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is GAAPKRUJZJBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-6-4-13-9-10(12(16)11(9)15)14-7-8-3-2-5-18-8/h2-3,5,13-14H,4,6-7H2,1H3.
What are the key properties of 3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 250.25 g/mol, XLogP of 0.55, 7 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-methoxyethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53368502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).