4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile

C23H26N2O3 — CID 55865672

IUPAC4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
SMILESCc1ccc(C(=O)C2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H26N2O3/c1-17-2-6-19(7-3-17)23(27)20-10-12-25(13-11-20)15-21(26)16-28-22-8-4-18(14-24)5-9-22/h2-9,20-21,26H,10-13,15-16H2,1H3
InChIKeyIKXNXVGTOCXMRQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.20
Rot. Bonds7

About 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile

4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile (PubChem CID 55865672) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
PubChem CID55865672
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
SMILESCc1ccc(C(=O)C2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H26N2O3/c1-17-2-6-19(7-3-17)23(27)20-10-12-25(13-11-20)15-21(26)16-28-22-8-4-18(14-24)5-9-22/h2-9,20-21,26H,10-13,15-16H2,1H3
InChIKeyIKXNXVGTOCXMRQ-UHFFFAOYSA-N
XLogP3.20
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 87022270
[1-(2-hydroxy-3-propan-2-yloxypropyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 78903776
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55831917
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile (CID 55865672) is 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile is Cc1ccc(C(=O)C2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is IKXNXVGTOCXMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17-2-6-19(7-3-17)23(27)20-10-12-25(13-11-20)15-21(26)16-28-22-8-4-18(14-24)5-9-22/h2-9,20-21,26H,10-13,15-16H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile?
4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 378.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 55865672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).