5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile

C20H20N4O — CID 111469495

IUPAC5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(CNc2ccc(N3CCC(O)CC3)c(C#N)c2)cc1
InChIInChI=1S/C20H20N4O/c21-12-15-1-3-16(4-2-15)14-23-18-5-6-20(17(11-18)13-22)24-9-7-19(25)8-10-24/h1-6,11,19,23,25H,7-10,14H2
InChIKeyHUWVBJVJBIQVQX-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.00
Rot. Bonds4

About 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile

5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile (PubChem CID 111469495) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
PubChem CID111469495
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(CNc2ccc(N3CCC(O)CC3)c(C#N)c2)cc1
InChIInChI=1S/C20H20N4O/c21-12-15-1-3-16(4-2-15)14-23-18-5-6-20(17(11-18)13-22)24-9-7-19(25)8-10-24/h1-6,11,19,23,25H,7-10,14H2
InChIKeyHUWVBJVJBIQVQX-UHFFFAOYSA-N
XLogP3.00
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 111469490
2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
CID 111469503
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
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
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]furan-2-carboxamide
CID 111485570
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-[(6-methylpyrimidin-4-yl)amino]benzonitrile
CID 133324868
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326
ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile
CID 175384030
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The IUPAC name of 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile (CID 111469495) is 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile is N#Cc1ccc(CNc2ccc(N3CCC(O)CC3)c(C#N)c2)cc1.
What is the InChIKey of 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The InChIKey is HUWVBJVJBIQVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c21-12-15-1-3-16(4-2-15)14-23-18-5-6-20(17(11-18)13-22)24-9-7-19(25)8-10-24/h1-6,11,19,23,25H,7-10,14H2.
What are the key properties of 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 111469495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).