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

C19H15N3O3 — CID 175495910

IUPAC3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione
SMILESCCc1cccc(Nc2c(Nc3ccc4ncoc4c3)c(=O)c2=O)c1
InChIInChI=1S/C19H15N3O3/c1-2-11-4-3-5-12(8-11)21-16-17(19(24)18(16)23)22-13-6-7-14-15(9-13)25-10-20-14/h3-10,21-22H,2H2,1H3
InChIKeyJSXFKGBNRGRWNN-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.47
Rot. Bonds5

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

3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 175495910) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione
PubChem CID175495910
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione
SMILESCCc1cccc(Nc2c(Nc3ccc4ncoc4c3)c(=O)c2=O)c1
InChIInChI=1S/C19H15N3O3/c1-2-11-4-3-5-12(8-11)21-16-17(19(24)18(16)23)22-13-6-7-14-15(9-13)25-10-20-14/h3-10,21-22H,2H2,1H3
InChIKeyJSXFKGBNRGRWNN-UHFFFAOYSA-N
XLogP3.47
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
CID 175495895
3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione
CID 175495917
2,6-diethyl-N-(3-ethylphenyl)aniline
CID 139833761
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
benzyl N-(1,3-benzoxazol-6-yl)carbamate
CID 110728886
3-ethyl-N-(4-methylphenyl)aniline
CID 139833776
2-N-(3-ethylphenyl)-3-methylbenzene-1,2-diamine
CID 113333679
N-[3-[[5-(1,3-benzoxazol-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472295
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate
CID 110728836

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione (CID 175495910) is 3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione is CCc1cccc(Nc2c(Nc3ccc4ncoc4c3)c(=O)c2=O)c1.
What is the InChIKey of 3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is JSXFKGBNRGRWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-2-11-4-3-5-12(8-11)21-16-17(19(24)18(16)23)22-13-6-7-14-15(9-13)25-10-20-14/h3-10,21-22H,2H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione?
3-(1,3-benzoxazol-6-ylamino)-4-(3-ethylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 333.35 g/mol, XLogP of 3.47, 5 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-ethylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 175495910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).