2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid

C24H26N2O4 — CID 10549321

IUPAC2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N2O4/c27-22-19-8-4-5-9-20(19)23(28)26(22)15-12-21(24(29)30)25-13-10-18(11-14-25)16-17-6-2-1-3-7-17/h1-9,18,21H,10-16H2,(H,29,30)
InChIKeyOTRDVVMQNVBFAL-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.08
Rot. Bonds7

About 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid

2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 10549321) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID10549321
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N2O4/c27-22-19-8-4-5-9-20(19)23(28)26(22)15-12-21(24(29)30)25-13-10-18(11-14-25)16-17-6-2-1-3-7-17/h1-9,18,21H,10-16H2,(H,29,30)
InChIKeyOTRDVVMQNVBFAL-UHFFFAOYSA-N
XLogP3.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
2-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 83052069
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 118729481
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 3342078
[(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
CID 14966653
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
CID 10622087
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid (CID 10549321) is 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is OTRDVVMQNVBFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-22-19-8-4-5-9-20(19)23(28)26(22)15-12-21(24(29)30)25-13-10-18(11-14-25)16-17-6-2-1-3-7-17/h1-9,18,21H,10-16H2,(H,29,30).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 10549321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).