ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate

C24H27N3O4 — CID 10622087

IUPACethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
SMILESCCOC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O4/c1-2-31-24(30)21(26-16-14-25(15-17-26)18-8-4-3-5-9-18)12-13-27-22(28)19-10-6-7-11-20(19)23(27)29/h3-11,21H,2,12-17H2,1H3
InChIKeyQVOIIPLUAPEACG-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.43
Rot. Bonds7

About ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate

ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate (PubChem CID 10622087) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
PubChem CID10622087
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
SMILESCCOC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O4/c1-2-31-24(30)21(26-16-14-25(15-17-26)18-8-4-3-5-9-18)12-13-27-22(28)19-10-6-7-11-20(19)23(27)29/h3-11,21H,2,12-17H2,1H3
InChIKeyQVOIIPLUAPEACG-UHFFFAOYSA-N
XLogP2.43
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 10670476
methyl 2-(4-phenylpiperazin-1-yl)pentanoate
CID 43906551
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide
CID 10816319
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate
CID 14951029
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate
CID 58232891
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 143202833
2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 46512653
ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 58589343
ethyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoate
CID 78964151
2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 10549321
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate (CID 10622087) is ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate is CCOC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate?
The InChIKey is QVOIIPLUAPEACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-31-24(30)21(26-16-14-25(15-17-26)18-8-4-3-5-9-18)12-13-27-22(28)19-10-6-7-11-20(19)23(27)29/h3-11,21H,2,12-17H2,1H3.
What are the key properties of ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate?
ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate has a molecular weight of 421.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate is sourced from PubChem (CID 10622087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).