2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile

C20H20N2O3 — CID 110903789

IUPAC2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(C(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C20H20N2O3/c21-12-16-5-1-2-6-17(16)14-25-19-9-3-7-15(11-19)20(24)22-10-4-8-18(23)13-22/h1-3,5-7,9,11,18,23H,4,8,10,13-14H2
InChIKeyIOOQQIVGAGLPBU-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.73
Rot. Bonds4

About 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile

2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile (PubChem CID 110903789) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
PubChem CID110903789
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(C(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C20H20N2O3/c21-12-16-5-1-2-6-17(16)14-25-19-9-3-7-15(11-19)20(24)22-10-4-8-18(23)13-22/h1-3,5-7,9,11,18,23H,4,8,10,13-14H2
InChIKeyIOOQQIVGAGLPBU-UHFFFAOYSA-N
XLogP2.73
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 111561741
2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 60580612
2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile
CID 167876988
azepan-1-yl-[3-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 100749219
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609
(3-hydroxypiperidin-1-yl)-[3-(2-phenoxyethylamino)phenyl]methanone
CID 71978123
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 60604668
4-[(3S)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900771
[(3R)-3-hydroxypiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 51458046
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 111561150
2-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]acetamide
CID 155968088

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile (CID 110903789) is 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(C(=O)N2CCCC(O)C2)c1.
What is the InChIKey of 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile?
The InChIKey is IOOQQIVGAGLPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-12-16-5-1-2-6-17(16)14-25-19-9-3-7-15(11-19)20(24)22-10-4-8-18(23)13-22/h1-3,5-7,9,11,18,23H,4,8,10,13-14H2.
What are the key properties of 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile?
2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile has a molecular weight of 336.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 110903789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).