2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile

C18H24ClN3O2 — CID 55733603

IUPAC2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H24ClN3O2/c1-13(2)16(11-20)21-6-8-22(9-7-21)18(23)12-24-17-5-4-15(19)10-14(17)3/h4-5,10,13,16H,6-9,12H2,1-3H3
InChIKeyAENPVKWPKJNTIL-UHFFFAOYSA-N
MW349.86 g/mol
LogP2.72
Rot. Bonds5

About 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 55733603) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID55733603
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H24ClN3O2/c1-13(2)16(11-20)21-6-8-22(9-7-21)18(23)12-24-17-5-4-15(19)10-14(17)3/h4-5,10,13,16H,6-9,12H2,1-3H3
InChIKeyAENPVKWPKJNTIL-UHFFFAOYSA-N
XLogP2.72
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653
2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 166477295
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 55733603) is 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile is Cc1cc(Cl)ccc1OCC(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is AENPVKWPKJNTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-13(2)16(11-20)21-6-8-22(9-7-21)18(23)12-24-17-5-4-15(19)10-14(17)3/h4-5,10,13,16H,6-9,12H2,1-3H3.
What are the key properties of 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 349.86 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 55733603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).