3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione

C27H34N4O5 — CID 11533318

IUPAC3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCOc2ccc(OCCN3CCOCC3)cc2)c(Nc2cccnc2)c1=O
InChIInChI=1S/C27H34N4O5/c32-26-24(25(27(26)33)30-21-6-5-11-28-20-21)29-12-3-1-2-4-16-35-22-7-9-23(10-8-22)36-19-15-31-13-17-34-18-14-31/h5-11,20,29-30H,1-4,12-19H2
InChIKeyPQMRWOHNXKTNLS-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.18
Rot. Bonds15

About 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione

3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11533318) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID11533318
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCOc2ccc(OCCN3CCOCC3)cc2)c(Nc2cccnc2)c1=O
InChIInChI=1S/C27H34N4O5/c32-26-24(25(27(26)33)30-21-6-5-11-28-20-21)29-12-3-1-2-4-16-35-22-7-9-23(10-8-22)36-19-15-31-13-17-34-18-14-31/h5-11,20,29-30H,1-4,12-19H2
InChIKeyPQMRWOHNXKTNLS-UHFFFAOYSA-N
XLogP3.18
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 68650109
3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 87612561
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 15086407
6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide
CID 44555785
3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 88876300
3-hexoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806895
3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione
CID 23132418
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-3-ylinden-1-one
CID 51002145
3-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyridin-3-ylinden-1-one
CID 51002367
3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione
CID 11327200
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[6-(4-tert-butylphenoxy)hexyl]morpholine
CID 2238032

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (CID 11533318) is 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCCCCOc2ccc(OCCN3CCOCC3)cc2)c(Nc2cccnc2)c1=O.
What is the InChIKey of 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is PQMRWOHNXKTNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c32-26-24(25(27(26)33)30-21-6-5-11-28-20-21)29-12-3-1-2-4-16-35-22-7-9-23(10-8-22)36-19-15-31-13-17-34-18-14-31/h5-11,20,29-30H,1-4,12-19H2.
What are the key properties of 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 494.59 g/mol, XLogP of 3.18, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11533318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).