2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile

C19H27N3O3 — CID 95607137

IUPAC2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
SMILESCC(C)[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C[C@@H](C)O)CC1
InChIInChI=1S/C19H27N3O3/c1-14(2)18(25-17-7-5-4-6-16(17)12-20)19(24)22-10-8-21(9-11-22)13-15(3)23/h4-7,14-15,18,23H,8-11,13H2,1-3H3/t15-,18+/m1/s1
InChIKeyFTQSSPUYFGRVPQ-QAPCUYQASA-N
MW345.44 g/mol
LogP1.49
Rot. Bonds6

About 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile

2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile (PubChem CID 95607137) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
PubChem CID95607137
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
SMILESCC(C)[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C[C@@H](C)O)CC1
InChIInChI=1S/C19H27N3O3/c1-14(2)18(25-17-7-5-4-6-16(17)12-20)19(24)22-10-8-21(9-11-22)13-15(3)23/h4-7,14-15,18,23H,8-11,13H2,1-3H3/t15-,18+/m1/s1
InChIKeyFTQSSPUYFGRVPQ-QAPCUYQASA-N
XLogP1.49
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95613625
2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 55939522
2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 55939657
2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939289
2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
CID 86823266
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939418
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 55975529
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-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 55941076
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-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile (CID 95607137) is 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile is CC(C)[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C[C@@H](C)O)CC1.
What is the InChIKey of 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The InChIKey is FTQSSPUYFGRVPQ-QAPCUYQASA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)18(25-17-7-5-4-6-16(17)12-20)19(24)22-10-8-21(9-11-22)13-15(3)23/h4-7,14-15,18,23H,8-11,13H2,1-3H3/t15-,18+/m1/s1.
What are the key properties of 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile has a molecular weight of 345.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile is sourced from PubChem (CID 95607137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).