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

C17H20ClN3O3 — CID 71964870

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](O)CNc1c(N2CCN(c3cccc(Cl)c3)CC2)c(=O)c1=O
InChIInChI=1S/C17H20ClN3O3/c1-11(22)10-19-14-15(17(24)16(14)23)21-7-5-20(6-8-21)13-4-2-3-12(18)9-13/h2-4,9,11,19,22H,5-8,10H2,1H3/t11-/m1/s1
InChIKeyKJRHPKAPBLSLEF-LLVKDONJSA-N
MW349.82 g/mol
LogP1.06
Rot. Bonds5

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

3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71964870) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71964870
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](O)CNc1c(N2CCN(c3cccc(Cl)c3)CC2)c(=O)c1=O
InChIInChI=1S/C17H20ClN3O3/c1-11(22)10-19-14-15(17(24)16(14)23)21-7-5-20(6-8-21)13-4-2-3-12(18)9-13/h2-4,9,11,19,22H,5-8,10H2,1H3/t11-/m1/s1
InChIKeyKJRHPKAPBLSLEF-LLVKDONJSA-N
XLogP1.06
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.06
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-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 98300515
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
CID 53367674
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-2-(methylamino)ethanol
CID 83971882
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551540
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 53369682
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpropan-1-amine
CID 55069987
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108958212
4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine
CID 66453182
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione (CID 71964870) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](O)CNc1c(N2CCN(c3cccc(Cl)c3)CC2)c(=O)c1=O.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KJRHPKAPBLSLEF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11(22)10-19-14-15(17(24)16(14)23)21-7-5-20(6-8-21)13-4-2-3-12(18)9-13/h2-4,9,11,19,22H,5-8,10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione?
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 349.82 g/mol, XLogP of 1.06, 5 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-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71964870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).