3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione

C15H19N3O2 — CID 171340274

IUPAC3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione
SMILESNC1C(=O)C(=O)C1Nc1ccc(C2CCCNC2)cc1
InChIInChI=1S/C15H19N3O2/c16-12-13(15(20)14(12)19)18-11-5-3-9(4-6-11)10-2-1-7-17-8-10/h3-6,10,12-13,17-18H,1-2,7-8,16H2
InChIKeyUUEVZUDMELOMJO-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.41
Rot. Bonds3

About 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione

3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione (PubChem CID 171340274) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione
PubChem CID171340274
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione
SMILESNC1C(=O)C(=O)C1Nc1ccc(C2CCCNC2)cc1
InChIInChI=1S/C15H19N3O2/c16-12-13(15(20)14(12)19)18-11-5-3-9(4-6-11)10-2-1-7-17-8-10/h3-6,10,12-13,17-18H,1-2,7-8,16H2
InChIKeyUUEVZUDMELOMJO-UHFFFAOYSA-N
XLogP0.41
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione?
The IUPAC name of 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione (CID 171340274) is 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione.
What is the SMILES notation for 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione?
The canonical SMILES for 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione is NC1C(=O)C(=O)C1Nc1ccc(C2CCCNC2)cc1.
What is the InChIKey of 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione?
The InChIKey is UUEVZUDMELOMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-12-13(15(20)14(12)19)18-11-5-3-9(4-6-11)10-2-1-7-17-8-10/h3-6,10,12-13,17-18H,1-2,7-8,16H2.
What are the key properties of 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione?
3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione has a molecular weight of 273.34 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-piperidin-3-ylanilino)cyclobutane-1,2-dione is sourced from PubChem (CID 171340274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).