2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide

C14H21N3O2 — CID 108922287

IUPAC2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide
SMILESCC(C)=CC(=O)N1CCC(CNC(=O)CC#N)CC1
InChIInChI=1S/C14H21N3O2/c1-11(2)9-14(19)17-7-4-12(5-8-17)10-16-13(18)3-6-15/h9,12H,3-5,7-8,10H2,1-2H3,(H,16,18)
InChIKeyUJLPXFKSMBPKBC-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.22
Rot. Bonds4

About 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide

2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide (PubChem CID 108922287) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide
PubChem CID108922287
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide
SMILESCC(C)=CC(=O)N1CCC(CNC(=O)CC#N)CC1
InChIInChI=1S/C14H21N3O2/c1-11(2)9-14(19)17-7-4-12(5-8-17)10-16-13(18)3-6-15/h9,12H,3-5,7-8,10H2,1-2H3,(H,16,18)
InChIKeyUJLPXFKSMBPKBC-UHFFFAOYSA-N
XLogP1.22
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.22
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

2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108922299
2-cyano-N-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]acetamide
CID 108922247
(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]propanamide
CID 108922132
2-cyano-N-[[1-(3-cyclohexylpropanoyl)piperidin-4-yl]methyl]acetamide
CID 108922113
2-cyano-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922213
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
CID 108922134
1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
CID 130157704
2-cyano-N-[[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]methyl]acetamide
CID 108922137
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
CID 108922290
N-[[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]methyl]-2-cyanoacetamide
CID 108922215
N-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methyl]-2-cyanoacetamide
CID 108922201

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide (CID 108922287) is 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide is CC(C)=CC(=O)N1CCC(CNC(=O)CC#N)CC1.
What is the InChIKey of 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide?
The InChIKey is UJLPXFKSMBPKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11(2)9-14(19)17-7-4-12(5-8-17)10-16-13(18)3-6-15/h9,12H,3-5,7-8,10H2,1-2H3,(H,16,18).
What are the key properties of 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide?
2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide has a molecular weight of 263.34 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 108922287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).