3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione

C21H29N3O2 — CID 25207349

IUPAC3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(NC2CC(C)(C)NC(C)(C)C2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-13(14-9-7-6-8-10-14)22-16-17(19(26)18(16)25)23-15-11-20(2,3)24-21(4,5)12-15/h6-10,13,15,22-24H,11-12H2,1-5H3/t13-/m1/s1
InChIKeyQCWPYDARBIQGPD-CYBMUJFWSA-N
MW355.48 g/mol
LogP3.18
Rot. Bonds5

About 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 25207349) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID25207349
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(NC2CC(C)(C)NC(C)(C)C2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-13(14-9-7-6-8-10-14)22-16-17(19(26)18(16)25)23-15-11-20(2,3)24-21(4,5)12-15/h6-10,13,15,22-24H,11-12H2,1-5H3/t13-/m1/s1
InChIKeyQCWPYDARBIQGPD-CYBMUJFWSA-N
XLogP3.18
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione (CID 25207349) is 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(NC2CC(C)(C)NC(C)(C)C2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is QCWPYDARBIQGPD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13(14-9-7-6-8-10-14)22-16-17(19(26)18(16)25)23-15-11-20(2,3)24-21(4,5)12-15/h6-10,13,15,22-24H,11-12H2,1-5H3/t13-/m1/s1.
What are the key properties of 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 355.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25207349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).