N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide

C13H19N3O2 — CID 108922290

IUPACN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C13H19N3O2/c1-10(2)13(18)15-9-11-4-7-16(8-5-11)12(17)3-6-14/h11H,1,3-5,7-9H2,2H3,(H,15,18)
InChIKeyFUVUHMBQUAPCOA-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.83
Rot. Bonds4

About N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide (PubChem CID 108922290) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
PubChem CID108922290
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C13H19N3O2/c1-10(2)13(18)15-9-11-4-7-16(8-5-11)12(17)3-6-14/h11H,1,3-5,7-9H2,2H3,(H,15,18)
InChIKeyFUVUHMBQUAPCOA-UHFFFAOYSA-N
XLogP0.83
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
CID 108922134
(E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide
CID 108922316
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]oxolane-2-carboxamide
CID 108922104
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184
3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108922052
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108922222
2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide
CID 108922287

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide (CID 108922290) is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCC1CCN(C(=O)CC#N)CC1.
What is the InChIKey of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide?
The InChIKey is FUVUHMBQUAPCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(2)13(18)15-9-11-4-7-16(8-5-11)12(17)3-6-14/h11H,1,3-5,7-9H2,2H3,(H,15,18).
What are the key properties of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide?
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide has a molecular weight of 249.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 108922290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).