2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile

C21H29N3O2 — CID 86823266

IUPAC2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C21H29N3O2/c1-16(2)20(26-19-10-4-3-8-17(19)14-22)21(25)24-13-7-9-18(15-24)23-11-5-6-12-23/h3-4,8,10,16,18,20H,5-7,9,11-13,15H2,1-2H3
InChIKeyXHIRUAMOMWKVHQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.05
Rot. Bonds5

About 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile

2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile (PubChem CID 86823266) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
PubChem CID86823266
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C21H29N3O2/c1-16(2)20(26-19-10-4-3-8-17(19)14-22)21(25)24-13-7-9-18(15-24)23-11-5-6-12-23/h3-4,8,10,16,18,20H,5-7,9,11-13,15H2,1-2H3
InChIKeyXHIRUAMOMWKVHQ-UHFFFAOYSA-N
XLogP3.05
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 55939522
2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95343524
2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 95607137
2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939289
2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 96514374
2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
2-[1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 166269651
2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 55939657
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-3-methylbutanenitrile
CID 55164253
2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759344
2-[(2S)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759342

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile (CID 86823266) is 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile is CC(C)C(Oc1ccccc1C#N)C(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile?
The InChIKey is XHIRUAMOMWKVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16(2)20(26-19-10-4-3-8-17(19)14-22)21(25)24-13-7-9-18(15-24)23-11-5-6-12-23/h3-4,8,10,16,18,20H,5-7,9,11-13,15H2,1-2H3.
What are the key properties of 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile?
2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile has a molecular weight of 355.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile is sourced from PubChem (CID 86823266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).