3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione

C18H13N3O3 — CID 175495895

IUPAC3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
SMILESCc1cccc(Nc2c(Nc3ccc4ncoc4c3)c(=O)c2=O)c1
InChIInChI=1S/C18H13N3O3/c1-10-3-2-4-11(7-10)20-15-16(18(23)17(15)22)21-12-5-6-13-14(8-12)24-9-19-13/h2-9,20-21H,1H3
InChIKeyCGNIJYXJXQPKOA-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.22
Rot. Bonds4

About 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione

3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 175495895) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
PubChem CID175495895
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
SMILESCc1cccc(Nc2c(Nc3ccc4ncoc4c3)c(=O)c2=O)c1
InChIInChI=1S/C18H13N3O3/c1-10-3-2-4-11(7-10)20-15-16(18(23)17(15)22)21-12-5-6-13-14(8-12)24-9-19-13/h2-9,20-21H,1H3
InChIKeyCGNIJYXJXQPKOA-UHFFFAOYSA-N
XLogP3.22
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)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

3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione
CID 175495910
3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione
CID 175495909
3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione
CID 175495917
N-(1,3-benzoxazol-6-yl)-1-(3-methylphenyl)methanesulfonamide
CID 110728958
3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
CID 134424201
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
N-(3,5-dimethylphenyl)-1,3-benzoxazole-6-sulfonamide
CID 110759694
[6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide
CID 115266618
N-[3-[[5-(1,3-benzoxazol-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472295
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737
3-N-(1,3-benzoxazol-6-yl)-1-N,3-N-dimethylbenzene-1,3-diamine
CID 117041076
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione (CID 175495895) is 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione is Cc1cccc(Nc2c(Nc3ccc4ncoc4c3)c(=O)c2=O)c1.
What is the InChIKey of 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is CGNIJYXJXQPKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-10-3-2-4-11(7-10)20-15-16(18(23)17(15)22)21-12-5-6-13-14(8-12)24-9-19-13/h2-9,20-21H,1H3.
What are the key properties of 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione?
3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 319.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 175495895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).