2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile

C21H23N3O — CID 111469512

IUPAC2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
SMILESN#Cc1cc(NCC=Cc2ccccc2)ccc1N1CCC(O)CC1
InChIInChI=1S/C21H23N3O/c22-16-18-15-19(23-12-4-7-17-5-2-1-3-6-17)8-9-21(18)24-13-10-20(25)11-14-24/h1-9,15,20,23,25H,10-14H2
InChIKeyCYEVGJPETTXWFT-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.64
Rot. Bonds5

About 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile (PubChem CID 111469512) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
PubChem CID111469512
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
SMILESN#Cc1cc(NCC=Cc2ccccc2)ccc1N1CCC(O)CC1
InChIInChI=1S/C21H23N3O/c22-16-18-15-19(23-12-4-7-17-5-2-1-3-6-17)8-9-21(18)24-13-10-20(25)11-14-24/h1-9,15,20,23,25H,10-14H2
InChIKeyCYEVGJPETTXWFT-UHFFFAOYSA-N
XLogP3.64
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.64
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

2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
CID 111469503
5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 111469495
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 111469490
2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
CID 133324873
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 111755812
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
CID 111485552
methyl 2-morpholin-4-yl-5-[[(E)-3-phenylprop-2-enyl]amino]benzoate
CID 6198714
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-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile
CID 133324910
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]furan-2-carboxamide
CID 111485570

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile (CID 111469512) is 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile is N#Cc1cc(NCC=Cc2ccccc2)ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile?
The InChIKey is CYEVGJPETTXWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c22-16-18-15-19(23-12-4-7-17-5-2-1-3-6-17)8-9-21(18)24-13-10-20(25)11-14-24/h1-9,15,20,23,25H,10-14H2.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile is sourced from PubChem (CID 111469512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).