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

C21H22ClN3O3 — CID 23132418

IUPAC3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCOc2ccc(Cl)cc2)c(Nc2ccccn2)c1=O
InChIInChI=1S/C21H22ClN3O3/c22-15-8-10-16(11-9-15)28-14-6-2-1-4-13-24-18-19(21(27)20(18)26)25-17-7-3-5-12-23-17/h3,5,7-12,24H,1-2,4,6,13-14H2,(H,23,25)
InChIKeyLYRDAGNJHQKJKD-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.13
Rot. Bonds11

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

3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 23132418) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID23132418
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCOc2ccc(Cl)cc2)c(Nc2ccccn2)c1=O
InChIInChI=1S/C21H22ClN3O3/c22-15-8-10-16(11-9-15)28-14-6-2-1-4-13-24-18-19(21(27)20(18)26)25-17-7-3-5-12-23-17/h3,5,7-12,24H,1-2,4,6,13-14H2,(H,23,25)
InChIKeyLYRDAGNJHQKJKD-UHFFFAOYSA-N
XLogP4.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.13
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'}

Analyze 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)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

Related Compounds

N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
N-[4-(4-chlorophenoxy)butyl]-2-methylaniline
CID 82096216
N-(5-chloropentyl)pyridin-2-amine
CID 107320546
3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 87612561
N-(4-chlorophenyl)pyridin-2-amine
CID 139075249
3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 170609362
N-(4-chlorobutyl)pyridin-2-amine
CID 106845032
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509
2-chloro-N-[4-(4-chlorophenoxy)butyl]benzenesulfonamide
CID 17475981
N-[2-[(4-chlorophenyl)methoxy]ethyl]pyridin-2-amine
CID 133390134
5-(4-chlorophenoxy)-N-propylpentan-1-amine
CID 62454599

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione (CID 23132418) is 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCCCCOc2ccc(Cl)cc2)c(Nc2ccccn2)c1=O.
What is the InChIKey of 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is LYRDAGNJHQKJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-15-8-10-16(11-9-15)28-14-6-2-1-4-13-24-18-19(21(27)20(18)26)25-17-7-3-5-12-23-17/h3,5,7-12,24H,1-2,4,6,13-14H2,(H,23,25).
What are the key properties of 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione?
3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 399.88 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chlorophenoxy)hexylamino]-4-(pyridin-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23132418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).