3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione

C17H20ClN3O2 — CID 653866

IUPAC3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C17H20ClN3O2/c1-19-9-11-20(12-10-19)15-14(18)16(22)21(17(15)23)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyJLAYDOAARQTGFI-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.30
Rot. Bonds4

About 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione

3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 653866) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID653866
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C17H20ClN3O2/c1-19-9-11-20(12-10-19)15-14(18)16(22)21(17(15)23)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyJLAYDOAARQTGFI-UHFFFAOYSA-N
XLogP1.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Jnj-40411813
CID 25195461
1-Benzyl-3-chloro-4-(prop-2-enylamino)pyrrole-2,5-dione
CID 1554888
3-Chloro-1-(2-methylpropyl)-4-(4-phenyl-1-piperidinyl)-2(1H)-pyridinone
CID 118263352
3-chloro-4-(4-morpholinyl)-1-(2-phenylethyl)-1H-pyrrole-2,5-dione
CID 724964
1-Benzyl-3-chloro-4-(4-ethyl-piperazin-1-yl)-pyrrole-2,5-dione
CID 734026
3-chloro-4-{[3-(4-morpholinyl)propyl]amino}-1-(2-phenylethyl)-1H-pyrrole-2,5-dione
CID 1569654
3-chloro-1-(2-phenylethyl)-4-[(2-phenylethyl)amino]-1H-pyrrole-2,5-dione
CID 2791448
N-[2-phenyl-1-(1-piperidinylcarbonyl)vinyl]acetamide
CID 5407865
3-Chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one
CID 118263379
1-Benzyl-3-chloro-4-(4-methyl-piperazin-1-yl)-pyrrole-2,5-dione
CID 653933
1-Benzyl-3-chloro-4-piperidin-1-ylpyrrole-2,5-dione
CID 720438
1-benzyl-3-chloro-4-(cyclohexylamino)-1H-pyrrole-2,5-dione
CID 728019

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 653866) is 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione is CN1CCN(C2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)CC1.
What is the InChIKey of 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is JLAYDOAARQTGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-19-9-11-20(12-10-19)15-14(18)16(22)21(17(15)23)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 333.82 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 653866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).