3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione

C18H19N3O4 — CID 75273849

IUPAC3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2cccn(C)c2=O)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C18H19N3O4/c1-4-11(13-8-7-10(2)25-13)19-14-15(17(23)16(14)22)20-12-6-5-9-21(3)18(12)24/h5-9,11,19-20H,4H2,1-3H3
InChIKeyNVEQNUOSBPSMEZ-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.19
Rot. Bonds6

About 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione

3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 75273849) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID75273849
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2cccn(C)c2=O)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C18H19N3O4/c1-4-11(13-8-7-10(2)25-13)19-14-15(17(23)16(14)22)20-12-6-5-9-21(3)18(12)24/h5-9,11,19-20H,4H2,1-3H3
InChIKeyNVEQNUOSBPSMEZ-UHFFFAOYSA-N
XLogP2.19
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione (CID 75273849) is 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione is CCC(Nc1c(Nc2cccn(C)c2=O)c(=O)c1=O)c1ccc(C)o1.
What is the InChIKey of 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is NVEQNUOSBPSMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-11(13-8-7-10(2)25-13)19-14-15(17(23)16(14)22)20-12-6-5-9-21(3)18(12)24/h5-9,11,19-20H,4H2,1-3H3.
What are the key properties of 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 341.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylfuran-2-yl)propylamino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 75273849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).