N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide

C23H24N3O5+ — CID 8995583

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H23N3O5/c27-21(24-16-5-6-19-20(13-16)31-14-30-19)15-7-9-25(10-8-15)11-12-26-22(28)17-3-1-2-4-18(17)23(26)29/h1-6,13,15H,7-12,14H2,(H,24,27)/p+1
InChIKeyVXBZQCOCEQHTHY-UHFFFAOYSA-O
MW422.46 g/mol
LogP0.94
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8995583) has the molecular formula C23H24N3O5+ and a molecular weight of 422.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide
PubChem CID8995583
Molecular FormulaC23H24N3O5+
Molecular Weight422.46 g/mol
Exact Mass422.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H23N3O5/c27-21(24-16-5-6-19-20(13-16)31-14-30-19)15-7-9-25(10-8-15)11-12-26-22(28)17-3-1-2-4-18(17)23(26)29/h1-6,13,15H,7-12,14H2,(H,24,27)/p+1
InChIKeyVXBZQCOCEQHTHY-UHFFFAOYSA-O
XLogP0.94
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8995676
N-(1,3-benzodioxol-5-yl)-1-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]piperidine-4-carboxamide
CID 9319927
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
1-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150450
N-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26532315
N-(1,3-benzodioxol-5-yl)-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17414500
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8995685
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(1,3-benzodioxol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921459
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]cyclopropanecarboxamide
CID 19318740
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151131
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151021

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide (CID 8995583) is N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is VXBZQCOCEQHTHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O5/c27-21(24-16-5-6-19-20(13-16)31-14-30-19)15-7-9-25(10-8-15)11-12-26-22(28)17-3-1-2-4-18(17)23(26)29/h1-6,13,15H,7-12,14H2,(H,24,27)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8995583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).