3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C23H26N4O2 — CID 11646798

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCC2CCN(Cc3ccccc3)CC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C23H26N4O2/c28-22-20(21(23(22)29)26-19-7-11-24-12-8-19)25-13-6-17-9-14-27(15-10-17)16-18-4-2-1-3-5-18/h1-5,7-8,11-12,17,25H,6,9-10,13-16H2,(H,24,26)
InChIKeyAPZALIVRJRBQCG-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.14
Rot. Bonds8

About 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11646798) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID11646798
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCC2CCN(Cc3ccccc3)CC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C23H26N4O2/c28-22-20(21(23(22)29)26-19-7-11-24-12-8-19)25-13-6-17-9-14-27(15-10-17)16-18-4-2-1-3-5-18/h1-5,7-8,11-12,17,25H,6,9-10,13-16H2,(H,24,26)
InChIKeyAPZALIVRJRBQCG-UHFFFAOYSA-N
XLogP3.14
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.14
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-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 11646798) is 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCC2CCN(Cc3ccccc3)CC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is APZALIVRJRBQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-22-20(21(23(22)29)26-19-7-11-24-12-8-19)25-13-6-17-9-14-27(15-10-17)16-18-4-2-1-3-5-18/h1-5,7-8,11-12,17,25H,6,9-10,13-16H2,(H,24,26).
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 390.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11646798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).