3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile

C27H26N2O4 — CID 86892097

IUPAC3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
SMILESCOc1cc(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-31-26-17-22(10-11-25(26)32-19-20-6-3-2-4-7-20)27(30)29-14-12-23(13-15-29)33-24-9-5-8-21(16-24)18-28/h2-11,16-17,23H,12-15,19H2,1H3
InChIKeyNKAUIOHOIQVQTR-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.83
Rot. Bonds7

About 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile

3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 86892097) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
PubChem CID86892097
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
SMILESCOc1cc(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-31-26-17-22(10-11-25(26)32-19-20-6-3-2-4-7-20)27(30)29-14-12-23(13-15-29)33-24-9-5-8-21(16-24)18-28/h2-11,16-17,23H,12-15,19H2,1H3
InChIKeyNKAUIOHOIQVQTR-UHFFFAOYSA-N
XLogP4.83
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 9295714
3-[[4-(pyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 51190549
4-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]oxyphenyl]benzonitrile
CID 24732831
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25307703
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 41292535
imidazolidin-1-yl-(4-methoxy-3-phenylmethoxyphenyl)methanone
CID 145479370
(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile (CID 86892097) is 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile is COc1cc(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is NKAUIOHOIQVQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-31-26-17-22(10-11-25(26)32-19-20-6-3-2-4-7-20)27(30)29-14-12-23(13-15-29)33-24-9-5-8-21(16-24)18-28/h2-11,16-17,23H,12-15,19H2,1H3.
What are the key properties of 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile?
3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 442.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 86892097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).