3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

C16H20N2O2 — CID 10849808

IUPAC3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccccc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-10(16(2,3)4)17-12-13(15(20)14(12)19)18-11-8-6-5-7-9-11/h5-10,17-18H,1-4H3/t10-/m1/s1
InChIKeyPBZCGYPOKVOUJC-SNVBAGLBSA-N
MW272.35 g/mol
LogP2.87
Rot. Bonds4

About 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 10849808) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID10849808
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccccc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-10(16(2,3)4)17-12-13(15(20)14(12)19)18-11-8-6-5-7-9-11/h5-10,17-18H,1-4H3/t10-/m1/s1
InChIKeyPBZCGYPOKVOUJC-SNVBAGLBSA-N
XLogP2.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 10849808) is 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccccc2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is PBZCGYPOKVOUJC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(16(2,3)4)17-12-13(15(20)14(12)19)18-11-8-6-5-7-9-11/h5-10,17-18H,1-4H3/t10-/m1/s1.
What are the key properties of 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 272.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10849808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).