3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C17H15N3O2 — CID 25205762

IUPAC3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1
InChIInChI=1S/C17H15N3O2/c1-11-2-4-12(5-3-11)10-19-14-15(17(22)16(14)21)20-13-6-8-18-9-7-13/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyASNQMAVHHGGQRB-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.34
Rot. Bonds5

About 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25205762) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25205762
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1
InChIInChI=1S/C17H15N3O2/c1-11-2-4-12(5-3-11)10-19-14-15(17(22)16(14)21)20-13-6-8-18-9-7-13/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyASNQMAVHHGGQRB-UHFFFAOYSA-N
XLogP2.34
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25205762) is 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ASNQMAVHHGGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-2-4-12(5-3-11)10-19-14-15(17(22)16(14)21)20-13-6-8-18-9-7-13/h2-9,19H,10H2,1H3,(H,18,20).
What are the key properties of 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 293.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25205762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).