2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile

C18H26N4O — CID 111755812

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
SMILESCN1CCC(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)CC1
InChIInChI=1S/C18H26N4O/c1-21-8-4-15(5-9-21)20-16-2-3-18(14(12-16)13-19)22-10-6-17(23)7-11-22/h2-3,12,15,17,20,23H,4-11H2,1H3
InChIKeyPLEVHXLAGWUMGP-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.03
Rot. Bonds3

About 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile (PubChem CID 111755812) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
PubChem CID111755812
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
SMILESCN1CCC(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)CC1
InChIInChI=1S/C18H26N4O/c1-21-8-4-15(5-9-21)20-16-2-3-18(14(12-16)13-19)22-10-6-17(23)7-11-22/h2-3,12,15,17,20,23H,4-11H2,1H3
InChIKeyPLEVHXLAGWUMGP-UHFFFAOYSA-N
XLogP2.03
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.03
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

N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 111469490
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
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
CID 111485552
2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
CID 111469503
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]furan-2-carboxamide
CID 111485570
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
CID 133324873
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile (CID 111755812) is 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile is CN1CCC(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is PLEVHXLAGWUMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-21-8-4-15(5-9-21)20-16-2-3-18(14(12-16)13-19)22-10-6-17(23)7-11-22/h2-3,12,15,17,20,23H,4-11H2,1H3.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 314.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 111755812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).