3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C18H17N3O2 — CID 25207519

IUPAC3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-18(2,12-6-4-3-5-7-12)21-15-14(16(22)17(15)23)20-13-8-10-19-11-9-13/h3-11,21H,1-2H3,(H,19,20)
InChIKeyPISFELLVHSVOPU-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.77
Rot. Bonds5

About 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25207519) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25207519
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-18(2,12-6-4-3-5-7-12)21-15-14(16(22)17(15)23)20-13-8-10-19-11-9-13/h3-11,21H,1-2H3,(H,19,20)
InChIKeyPISFELLVHSVOPU-UHFFFAOYSA-N
XLogP2.77
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.77
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-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25207519) is 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CC(C)(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is PISFELLVHSVOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-18(2,12-6-4-3-5-7-12)21-15-14(16(22)17(15)23)20-13-8-10-19-11-9-13/h3-11,21H,1-2H3,(H,19,20).
What are the key properties of 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 307.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylpropan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25207519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).