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

C26H30N2O4 — CID 10670476

IUPACethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCOC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c1-2-32-26(31)23(14-17-28-24(29)21-10-6-7-11-22(21)25(28)30)27-15-12-20(13-16-27)18-19-8-4-3-5-9-19/h3-11,20,23H,2,12-18H2,1H3
InChIKeyPSXBTIKOIIKOAY-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.56
Rot. Bonds8

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

ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 10670476) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID10670476
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCOC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c1-2-32-26(31)23(14-17-28-24(29)21-10-6-7-11-22(21)25(28)30)27-15-12-20(13-16-27)18-19-8-4-3-5-9-19/h3-11,20,23H,2,12-18H2,1H3
InChIKeyPSXBTIKOIIKOAY-UHFFFAOYSA-N
XLogP3.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 10549321
ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
CID 10622087
2-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 83052069
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
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
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4636938
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 143202833
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate (CID 10670476) is ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate is CCOC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is PSXBTIKOIIKOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-32-26(31)23(14-17-28-24(29)21-10-6-7-11-22(21)25(28)30)27-15-12-20(13-16-27)18-19-8-4-3-5-9-19/h3-11,20,23H,2,12-18H2,1H3.
What are the key properties of ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate?
ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 434.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 10670476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).