N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide

C16H21N3O2 — CID 111485547

IUPACN-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-11(2)16(21)18-13-3-4-15(12(9-13)10-17)19-7-5-14(20)6-8-19/h3-4,9,11,14,20H,5-8H2,1-2H3,(H,18,21)
InChIKeyLCUWIKXWCIRSJC-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.11
Rot. Bonds3

About N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide

N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide (PubChem CID 111485547) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
PubChem CID111485547
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-11(2)16(21)18-13-3-4-15(12(9-13)10-17)19-7-5-14(20)6-8-19/h3-4,9,11,14,20H,5-8H2,1-2H3,(H,18,21)
InChIKeyLCUWIKXWCIRSJC-UHFFFAOYSA-N
XLogP2.11
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
CID 111485552
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]furan-2-carboxamide
CID 111485570
N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide
CID 25255232
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-fluoropyridine-4-carboxamide
CID 111485579
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-[(1R)-cyclopent-2-en-1-yl]acetamide
CID 95986876
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 111755812
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136
N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide
CID 16667330
5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 111469495
2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
CID 133324868
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 111469490

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide (CID 111485547) is N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide?
The InChIKey is LCUWIKXWCIRSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)16(21)18-13-3-4-15(12(9-13)10-17)19-7-5-14(20)6-8-19/h3-4,9,11,14,20H,5-8H2,1-2H3,(H,18,21).
What are the key properties of N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide?
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide has a molecular weight of 287.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 111485547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).