2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile

C23H31N3O3 — CID 55939522

IUPAC2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C23H31N3O3/c1-17(2)22(29-20-10-6-5-9-19(20)16-24)23(28)26-13-11-25(12-14-26)21(27)15-18-7-3-4-8-18/h5-6,9-10,17-18,22H,3-4,7-8,11-15H2,1-2H3
InChIKeyPUTZXGNVSNUMOW-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.21
Rot. Bonds6

About 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile

2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile (PubChem CID 55939522) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
PubChem CID55939522
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C23H31N3O3/c1-17(2)22(29-20-10-6-5-9-19(20)16-24)23(28)26-13-11-25(12-14-26)21(27)15-18-7-3-4-8-18/h5-6,9-10,17-18,22H,3-4,7-8,11-15H2,1-2H3
InChIKeyPUTZXGNVSNUMOW-UHFFFAOYSA-N
XLogP3.21
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile with MolForge

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Related Compounds

2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 95607137
2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
CID 86823266
2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939289
2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155
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-[(2S)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759342
2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759344
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 38607341
2-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methoxy]pyridine-3-carbonitrile
CID 126873514
2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 55959761
2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
CID 71880999

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile (CID 55939522) is 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile is CC(C)C(Oc1ccccc1C#N)C(=O)N1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The InChIKey is PUTZXGNVSNUMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17(2)22(29-20-10-6-5-9-19(20)16-24)23(28)26-13-11-25(12-14-26)21(27)15-18-7-3-4-8-18/h5-6,9-10,17-18,22H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile has a molecular weight of 397.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile is sourced from PubChem (CID 55939522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).