3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione

C15H18N2O2 — CID 10706361

IUPAC3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C15H18N2O2/c1-15(2,3)17-12-11(13(18)14(12)19)16-9-10-7-5-4-6-8-10/h4-8,16-17H,9H2,1-3H3
InChIKeyNICMJFLWXVZFLW-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.11
Rot. Bonds4

About 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione

3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione (PubChem CID 10706361) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
PubChem CID10706361
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C15H18N2O2/c1-15(2,3)17-12-11(13(18)14(12)19)16-9-10-7-5-4-6-8-10/h4-8,16-17H,9H2,1-3H3
InChIKeyNICMJFLWXVZFLW-UHFFFAOYSA-N
XLogP2.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.11
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-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione (CID 10706361) is 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(NCc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is NICMJFLWXVZFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)17-12-11(13(18)14(12)19)16-9-10-7-5-4-6-8-10/h4-8,16-17H,9H2,1-3H3.
What are the key properties of 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 258.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10706361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).