3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C21H22N4O3 — CID 162671104

IUPAC3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCOCC3)cc2)c1=O
InChIInChI=1S/C21H22N4O3/c26-20-18(23-14-16-4-1-2-9-22-16)19(21(20)27)24-15-5-7-17(8-6-15)25-10-3-12-28-13-11-25/h1-2,4-9,23-24H,3,10-14H2
InChIKeyOLGVIBJYNGSRJL-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.26
Rot. Bonds6

About 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162671104) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162671104
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCOCC3)cc2)c1=O
InChIInChI=1S/C21H22N4O3/c26-20-18(23-14-16-4-1-2-9-22-16)19(21(20)27)24-15-5-7-17(8-6-15)25-10-3-12-28-13-11-25/h1-2,4-9,23-24H,3,10-14H2
InChIKeyOLGVIBJYNGSRJL-UHFFFAOYSA-N
XLogP2.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[4-(3-Oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162643070
3-(4-Piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162664665
3-(Pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
CID 162665507
3-[4-(Dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162665632
3-(3-Methyl-4-morpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162671274
3-(4-Morpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162677077
3-((2-Hydroxy-3-morpholinopropyl)amino)-4-((pyridin-2-ylmethyl)amino)cyclobut-3-ene-1,2-dione
CID 53370200
3-Anilino-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 172456739
3-(Morpholin-4-yl)-4-[(pyridin-2-ylmethyl)amino]cyclobut-3-ene-1,2-dione
CID 49656062
3-(Cyclohexylamino)-4-((pyridin-2-ylmethyl)amino)cyclobut-3-ene-1,2-dione
CID 53368470
3-(4-Phenylpiperazin-1-yl)-4-((pyridin-2-ylmethyl)amino)cyclobut-3-ene-1,2-dione
CID 53370201
3-(Hexylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 172454923

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162671104) is 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCOCC3)cc2)c1=O.
What is the InChIKey of 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OLGVIBJYNGSRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20-18(23-14-16-4-1-2-9-22-16)19(21(20)27)24-15-5-7-17(8-6-15)25-10-3-12-28-13-11-25/h1-2,4-9,23-24H,3,10-14H2.
What are the key properties of 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 378.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162671104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).