3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C20H22ClN3O3 — CID 70971765

IUPAC3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCOC2C=CC(Cl)=CC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C20H22ClN3O3/c21-14-4-6-16(7-5-14)27-13-3-1-2-10-23-17-18(20(26)19(17)25)24-15-8-11-22-12-9-15/h4-6,8-9,11-12,16,23H,1-3,7,10,13H2,(H,22,24)
InChIKeyWIAVOCOCFFEXCC-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.47
Rot. Bonds10

About 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 70971765) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID70971765
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCOC2C=CC(Cl)=CC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C20H22ClN3O3/c21-14-4-6-16(7-5-14)27-13-3-1-2-10-23-17-18(20(26)19(17)25)24-15-8-11-22-12-9-15/h4-6,8-9,11-12,16,23H,1-3,7,10,13H2,(H,22,24)
InChIKeyWIAVOCOCFFEXCC-UHFFFAOYSA-N
XLogP3.47
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 70971765) is 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCCCOC2C=CC(Cl)=CC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WIAVOCOCFFEXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-14-4-6-16(7-5-14)27-13-3-1-2-10-23-17-18(20(26)19(17)25)24-15-8-11-22-12-9-15/h4-6,8-9,11-12,16,23H,1-3,7,10,13H2,(H,22,24).
What are the key properties of 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 387.87 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 70971765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).