2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C23H26N3O3+ — CID 8968889

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C23H25N3O3/c27-21(16-26-22(28)19-10-4-5-11-20(19)23(26)29)24-14-17-8-2-3-9-18(17)15-25-12-6-1-7-13-25/h2-5,8-11H,1,6-7,12-16H2,(H,24,27)/p+1
InChIKeyBQPUNLBAMWWNQI-UHFFFAOYSA-O
MW392.48 g/mol
LogP1.17
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 8968889) has the molecular formula C23H26N3O3+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID8968889
Molecular FormulaC23H26N3O3+
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C23H25N3O3/c27-21(16-26-22(28)19-10-4-5-11-20(19)23(26)29)24-14-17-8-2-3-9-18(17)15-25-12-6-1-7-13-25/h2-5,8-11H,1,6-7,12-16H2,(H,24,27)/p+1
InChIKeyBQPUNLBAMWWNQI-UHFFFAOYSA-O
XLogP1.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143586
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969492
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16559242
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9206351
2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9142848
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18137394
3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969170
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 113201993
N-[(2,5-dimethylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110779654

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 8968889) is 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is BQPUNLBAMWWNQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O3/c27-21(16-26-22(28)19-10-4-5-11-20(19)23(26)29)24-14-17-8-2-3-9-18(17)15-25-12-6-1-7-13-25/h2-5,8-11H,1,6-7,12-16H2,(H,24,27)/p+1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 8968889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).