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

C16H19N3O2 — CID 53368470

IUPAC3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(NC2CCCCC2)c1=O
InChIInChI=1S/C16H19N3O2/c20-15-13(18-10-12-8-4-5-9-17-12)14(16(15)21)19-11-6-2-1-3-7-11/h4-5,8-9,11,18-19H,1-3,6-7,10H2
InChIKeyMBGYKXFJRSIBRG-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.03
Rot. Bonds5

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

3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53368470) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53368470
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(NC2CCCCC2)c1=O
InChIInChI=1S/C16H19N3O2/c20-15-13(18-10-12-8-4-5-9-17-12)14(16(15)21)19-11-6-2-1-3-7-11/h4-5,8-9,11,18-19H,1-3,6-7,10H2
InChIKeyMBGYKXFJRSIBRG-UHFFFAOYSA-N
XLogP2.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53368470) is 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(NC2CCCCC2)c1=O.
What is the InChIKey of 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is MBGYKXFJRSIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15-13(18-10-12-8-4-5-9-17-12)14(16(15)21)19-11-6-2-1-3-7-11/h4-5,8-9,11,18-19H,1-3,6-7,10H2.
What are the key properties of 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 285.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53368470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).