4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione

C16H18ClN3O3 — CID 113201284

IUPAC4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCCN1CCN(C(=O)CN2C(=O)c3cccc(Cl)c3C2=O)CC1
InChIInChI=1S/C16H18ClN3O3/c1-2-18-6-8-19(9-7-18)13(21)10-20-15(22)11-4-3-5-12(17)14(11)16(20)23/h3-5H,2,6-10H2,1H3
InChIKeyJFVZAJPOFBFTBY-UHFFFAOYSA-N
MW335.79 g/mol
LogP1.10
Rot. Bonds3

About 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione

4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 113201284) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID113201284
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCCN1CCN(C(=O)CN2C(=O)c3cccc(Cl)c3C2=O)CC1
InChIInChI=1S/C16H18ClN3O3/c1-2-18-6-8-19(9-7-18)13(21)10-20-15(22)11-4-3-5-12(17)14(11)16(20)23/h3-5H,2,6-10H2,1H3
InChIKeyJFVZAJPOFBFTBY-UHFFFAOYSA-N
XLogP1.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.10
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

2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
CID 113201263
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
3-(2,6-dichlorophenyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100601115
4-fluoro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 113201614
3-(2,6-dichloroanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017608
2-(3-chloro-2-methylanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995630
2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568401
N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202097
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
N-ethyl-2-[4-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperazin-1-yl]acetamide
CID 55566914
N-(2,6-dichlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113179960
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione (CID 113201284) is 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione is CCN1CCN(C(=O)CN2C(=O)c3cccc(Cl)c3C2=O)CC1.
What is the InChIKey of 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is JFVZAJPOFBFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-2-18-6-8-19(9-7-18)13(21)10-20-15(22)11-4-3-5-12(17)14(11)16(20)23/h3-5H,2,6-10H2,1H3.
What are the key properties of 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 335.79 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 113201284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).