(E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide

C17H27N3O2 — CID 108922316

IUPAC(E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide
SMILESC/C(=C\C(=O)NCC1CCN(C(=O)CC#N)CC1)C(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-13(17(2,3)4)11-15(21)19-12-14-6-9-20(10-7-14)16(22)5-8-18/h11,14H,5-7,9-10,12H2,1-4H3,(H,19,21)/b13-11+
InChIKeyKJMVZOSJJZCUTR-ACCUITESSA-N
MW305.42 g/mol
LogP2.25
Rot. Bonds4

About (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide

(E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide (PubChem CID 108922316) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide
PubChem CID108922316
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide
SMILESC/C(=C\C(=O)NCC1CCN(C(=O)CC#N)CC1)C(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-13(17(2,3)4)11-15(21)19-12-14-6-9-20(10-7-14)16(22)5-8-18/h11,14H,5-7,9-10,12H2,1-4H3,(H,19,21)/b13-11+
InChIKeyKJMVZOSJJZCUTR-ACCUITESSA-N
XLogP2.25
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide
CID 108922287
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
CID 108922290
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
CID 108922134
2-cyano-N-[[1-(3-cyclohexylpropanoyl)piperidin-4-yl]methyl]acetamide
CID 108922113
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
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]-4-(trifluoromethyl)benzamide
CID 108922184
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108922060

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide?
The IUPAC name of (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide (CID 108922316) is (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide.
What is the SMILES notation for (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide?
The canonical SMILES for (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide is C/C(=C\C(=O)NCC1CCN(C(=O)CC#N)CC1)C(C)(C)C.
What is the InChIKey of (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide?
The InChIKey is KJMVZOSJJZCUTR-ACCUITESSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(17(2,3)4)11-15(21)19-12-14-6-9-20(10-7-14)16(22)5-8-18/h11,14H,5-7,9-10,12H2,1-4H3,(H,19,21)/b13-11+.
What are the key properties of (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide?
(E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide has a molecular weight of 305.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide is sourced from PubChem (CID 108922316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).