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

C23H31ClN4O2 — CID 53369682

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCC1(C)CC(Nc2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)CC(C)(C)N1
InChIInChI=1S/C23H31ClN4O2/c1-22(2)13-16(14-23(3,4)26-22)25-18-19(21(30)20(18)29)28-10-8-27(9-11-28)17-7-5-6-15(24)12-17/h5-7,12,16,25-26H,8-11,13-14H2,1-4H3
InChIKeyQFKDFZNTCAPSDC-UHFFFAOYSA-N
MW430.98 g/mol
LogP2.98
Rot. Bonds4

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

3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 53369682) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID53369682
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCC1(C)CC(Nc2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)CC(C)(C)N1
InChIInChI=1S/C23H31ClN4O2/c1-22(2)13-16(14-23(3,4)26-22)25-18-19(21(30)20(18)29)28-10-8-27(9-11-28)17-7-5-6-15(24)12-17/h5-7,12,16,25-26H,8-11,13-14H2,1-4H3
InChIKeyQFKDFZNTCAPSDC-UHFFFAOYSA-N
XLogP2.98
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 52.98
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-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
CID 53367674
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23491020
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione
CID 71964870
3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 25207349
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 154834109
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551540
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
CID 108528998
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 7319831
1-(3-chlorophenyl)azonane
CID 145391535
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone
CID 119129133
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione (CID 53369682) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione is CC1(C)CC(Nc2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)CC(C)(C)N1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is QFKDFZNTCAPSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-22(2)13-16(14-23(3,4)26-22)25-18-19(21(30)20(18)29)28-10-8-27(9-11-28)17-7-5-6-15(24)12-17/h5-7,12,16,25-26H,8-11,13-14H2,1-4H3.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione?
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 430.98 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53369682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).