3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

C17H30N2O2 — CID 123406563

IUPAC3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCC(C)(C)CNc1c(NC(C)(C)CC)c(=O)c1=O
InChIInChI=1S/C17H30N2O2/c1-7-9-10-16(3,4)11-18-12-13(15(21)14(12)20)19-17(5,6)8-2/h18-19H,7-11H2,1-6H3
InChIKeyXCFUGPMUHUZXMI-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.51
Rot. Bonds9

About 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 123406563) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID123406563
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCC(C)(C)CNc1c(NC(C)(C)CC)c(=O)c1=O
InChIInChI=1S/C17H30N2O2/c1-7-9-10-16(3,4)11-18-12-13(15(21)14(12)20)19-17(5,6)8-2/h18-19H,7-11H2,1-6H3
InChIKeyXCFUGPMUHUZXMI-UHFFFAOYSA-N
XLogP3.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.51
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-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 123406563) is 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is CCCCC(C)(C)CNc1c(NC(C)(C)CC)c(=O)c1=O.
What is the InChIKey of 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is XCFUGPMUHUZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-7-9-10-16(3,4)11-18-12-13(15(21)14(12)20)19-17(5,6)8-2/h18-19H,7-11H2,1-6H3.
What are the key properties of 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 294.44 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 123406563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).