4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile

C20H28N4O3 — CID 31034383

IUPAC4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2CCN(C(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C20H28N4O3/c21-14-17-4-6-19(7-5-17)27-16-18(25)15-22-10-12-24(13-11-22)20(26)23-8-2-1-3-9-23/h4-7,18,25H,1-3,8-13,15-16H2/t18-/m1/s1
InChIKeyXKTNNYYRXLJRPI-GOSISDBHSA-N
MW372.47 g/mol
LogP1.52
Rot. Bonds5

About 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile

4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile (PubChem CID 31034383) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
PubChem CID31034383
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2CCN(C(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C20H28N4O3/c21-14-17-4-6-19(7-5-17)27-16-18(25)15-22-10-12-24(13-11-22)20(26)23-8-2-1-3-9-23/h4-7,18,25H,1-3,8-13,15-16H2/t18-/m1/s1
InChIKeyXKTNNYYRXLJRPI-GOSISDBHSA-N
XLogP1.52
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
CID 55865672
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 64683066
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55831917
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 43213542
2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39951217

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile (CID 31034383) is 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OC[C@H](O)CN2CCN(C(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is XKTNNYYRXLJRPI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N4O3/c21-14-17-4-6-19(7-5-17)27-16-18(25)15-22-10-12-24(13-11-22)20(26)23-8-2-1-3-9-23/h4-7,18,25H,1-3,8-13,15-16H2/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile?
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 372.47 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 31034383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).