3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C17H15N3O3 — CID 162665523

IUPAC3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1cccc(Nc2c(NCc3ccccn3)c(=O)c2=O)c1
InChIInChI=1S/C17H15N3O3/c1-23-13-7-4-6-11(9-13)20-15-14(16(21)17(15)22)19-10-12-5-2-3-8-18-12/h2-9,19-20H,10H2,1H3
InChIKeyUUNFBHLHWUXIMH-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.04
Rot. Bonds6

About 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162665523) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162665523
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1cccc(Nc2c(NCc3ccccn3)c(=O)c2=O)c1
InChIInChI=1S/C17H15N3O3/c1-23-13-7-4-6-11(9-13)20-15-14(16(21)17(15)22)19-10-12-5-2-3-8-18-12/h2-9,19-20H,10H2,1H3
InChIKeyUUNFBHLHWUXIMH-UHFFFAOYSA-N
XLogP2.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162665523) is 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is COc1cccc(Nc2c(NCc3ccccn3)c(=O)c2=O)c1.
What is the InChIKey of 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is UUNFBHLHWUXIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-23-13-7-4-6-11(9-13)20-15-14(16(21)17(15)22)19-10-12-5-2-3-8-18-12/h2-9,19-20H,10H2,1H3.
What are the key properties of 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 309.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162665523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).