2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile

C24H27N3O3 — CID 112810509

IUPAC2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)N1CCN(C(=O)c2ccccc2OCC2CCCO2)CC1
InChIInChI=1S/C24H27N3O3/c25-17-22(19-7-2-1-3-8-19)26-12-14-27(15-13-26)24(28)21-10-4-5-11-23(21)30-18-20-9-6-16-29-20/h1-5,7-8,10-11,20,22H,6,9,12-16,18H2
InChIKeyNZOGBQNNPOJHRO-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile

2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 112810509) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID112810509
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)N1CCN(C(=O)c2ccccc2OCC2CCCO2)CC1
InChIInChI=1S/C24H27N3O3/c25-17-22(19-7-2-1-3-8-19)26-12-14-27(15-13-26)24(28)21-10-4-5-11-23(21)30-18-20-9-6-16-29-20/h1-5,7-8,10-11,20,22H,6,9,12-16,18H2
InChIKeyNZOGBQNNPOJHRO-UHFFFAOYSA-N
XLogP3.27
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51927276
1,4-diazepan-1-yl-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124610969
[2-(oxolan-2-ylmethoxy)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 42937228
(4-benzhydrylpiperazin-1-yl)-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 33395478
[(3S)-3-methylpiperazin-1-yl]-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124591399
2-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 30687716
(3R)-3-methyl-1-[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148522
(3R)-3-methyl-1-[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148523
3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256061
[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39723479
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
N-butyl-2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 43048299

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile (CID 112810509) is 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)N1CCN(C(=O)c2ccccc2OCC2CCCO2)CC1.
What is the InChIKey of 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is NZOGBQNNPOJHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c25-17-22(19-7-2-1-3-8-19)26-12-14-27(15-13-26)24(28)21-10-4-5-11-23(21)30-18-20-9-6-16-29-20/h1-5,7-8,10-11,20,22H,6,9,12-16,18H2.
What are the key properties of 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile?
2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 405.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 112810509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).