2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C18H25N3O3 — CID 95613625

IUPAC2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC[C@@H](O)CN1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1
InChIInChI=1S/C18H25N3O3/c1-3-16(22)13-20-8-10-21(11-9-20)18(23)14(2)24-17-7-5-4-6-15(17)12-19/h4-7,14,16,22H,3,8-11,13H2,1-2H3/t14-,16+/m0/s1
InChIKeySBOCOAXSVTZDEI-GOEBONIOSA-N
MW331.42 g/mol
LogP1.24
Rot. Bonds6

About 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 95613625) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID95613625
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC[C@@H](O)CN1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1
InChIInChI=1S/C18H25N3O3/c1-3-16(22)13-20-8-10-21(11-9-20)18(23)14(2)24-17-7-5-4-6-15(17)12-19/h4-7,14,16,22H,3,8-11,13H2,1-2H3/t14-,16+/m0/s1
InChIKeySBOCOAXSVTZDEI-GOEBONIOSA-N
XLogP1.24
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-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-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 95607137
2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155
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-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341872
(2R)-1-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341869
(2R)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9181761
2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 97063057
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 95613625) is 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is CC[C@@H](O)CN1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1.
What is the InChIKey of 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is SBOCOAXSVTZDEI-GOEBONIOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-16(22)13-20-8-10-21(11-9-20)18(23)14(2)24-17-7-5-4-6-15(17)12-19/h4-7,14,16,22H,3,8-11,13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 331.42 g/mol, XLogP of 1.24, 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-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 95613625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).