3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C26H30N4O3 — CID 173386714

IUPAC3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC=CCOc2cccc(CN3CCCCC3)c2)c(NCc2ccccn2)c1=O
InChIInChI=1S/C26H30N4O3/c31-25-23(24(26(25)32)29-18-21-10-2-3-12-27-21)28-13-4-7-16-33-22-11-8-9-20(17-22)19-30-14-5-1-6-15-30/h2-4,7-12,17,28-29H,1,5-6,13-16,18-19H2
InChIKeyBJYXTHRAABMYLW-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.32
Rot. Bonds11

About 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 173386714) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID173386714
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC=CCOc2cccc(CN3CCCCC3)c2)c(NCc2ccccn2)c1=O
InChIInChI=1S/C26H30N4O3/c31-25-23(24(26(25)32)29-18-21-10-2-3-12-27-21)28-13-4-7-16-33-22-11-8-9-20(17-22)19-30-14-5-1-6-15-30/h2-4,7-12,17,28-29H,1,5-6,13-16,18-19H2
InChIKeyBJYXTHRAABMYLW-UHFFFAOYSA-N
XLogP3.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 88598634
3-[(6-methyl-3-pyridinyl)methylamino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 21283054
3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
CID 139775806
N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide
CID 67801503
1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126786698
2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine
CID 88595809
2-[3-(morpholin-4-ylmethyl)phenoxy]acetaldehyde
CID 54183396
3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 88713577
1-oxido-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazolidin-1-ium-3,4-diimine
CID 173393921
5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide
CID 67800811

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 173386714) is 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCC=CCOc2cccc(CN3CCCCC3)c2)c(NCc2ccccn2)c1=O.
What is the InChIKey of 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BJYXTHRAABMYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-25-23(24(26(25)32)29-18-21-10-2-3-12-27-21)28-13-4-7-16-33-22-11-8-9-20(17-22)19-30-14-5-1-6-15-30/h2-4,7-12,17,28-29H,1,5-6,13-16,18-19H2.
What are the key properties of 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 446.55 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 173386714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).