N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C20H22N4O4 — CID 108922004

IUPACN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NCC1CCN(C(=O)CC#N)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22N4O4/c1-13(24-19(27)15-4-2-3-5-16(15)20(24)28)18(26)22-12-14-7-10-23(11-8-14)17(25)6-9-21/h2-5,13-14H,6-8,10-12H2,1H3,(H,22,26)
InChIKeyVXBHKJIKPLIOFK-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.94
Rot. Bonds5

About N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 108922004) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID108922004
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NCC1CCN(C(=O)CC#N)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22N4O4/c1-13(24-19(27)15-4-2-3-5-16(15)20(24)28)18(26)22-12-14-7-10-23(11-8-14)17(25)6-9-21/h2-5,13-14H,6-8,10-12H2,1H3,(H,22,26)
InChIKeyVXBHKJIKPLIOFK-UHFFFAOYSA-N
XLogP0.94
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-cyanoacetyl)piperidin-4-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 108551631
2-cyano-N-[[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]methyl]acetamide
CID 108922121
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108922222
2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
CID 108921968
2-(1,3-dioxoisoindol-2-yl)-N-[1-(4-oxopentanoyl)piperidin-4-yl]propanamide
CID 108551680
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755781
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4648818

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 108922004) is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)NCC1CCN(C(=O)CC#N)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is VXBHKJIKPLIOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13(24-19(27)15-4-2-3-5-16(15)20(24)28)18(26)22-12-14-7-10-23(11-8-14)17(25)6-9-21/h2-5,13-14H,6-8,10-12H2,1H3,(H,22,26).
What are the key properties of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 382.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 108922004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).