2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile

C18H23Cl2N3O2 — CID 56585922

IUPAC2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(Oc1cccc(Cl)c1Cl)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H23Cl2N3O2/c1-12(2)15(11-21)22-7-9-23(10-8-22)18(24)13(3)25-16-6-4-5-14(19)17(16)20/h4-6,12-13,15H,7-10H2,1-3H3
InChIKeyYCQRUNPIIDSMHW-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.45
Rot. Bonds5

About 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 56585922) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID56585922
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(Oc1cccc(Cl)c1Cl)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H23Cl2N3O2/c1-12(2)15(11-21)22-7-9-23(10-8-22)18(24)13(3)25-16-6-4-5-14(19)17(16)20/h4-6,12-13,15H,7-10H2,1-3H3
InChIKeyYCQRUNPIIDSMHW-UHFFFAOYSA-N
XLogP3.45
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 56586104
2-(2,3-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249638
3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile
CID 56532537
(3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953063
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46587183
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
N-[1-[2-(2,3-dichlorophenoxy)propanoyl]piperidin-4-yl]benzenesulfonamide
CID 55690364
2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide
CID 114322986
(2R)-2-(2,3-dichlorophenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 2708811
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 95151671
(2R)-2-(2,3-dichlorophenoxy)propanamide
CID 7372370
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile (CID 56585922) is 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile is CC(Oc1cccc(Cl)c1Cl)C(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is YCQRUNPIIDSMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2/c1-12(2)15(11-21)22-7-9-23(10-8-22)18(24)13(3)25-16-6-4-5-14(19)17(16)20/h4-6,12-13,15H,7-10H2,1-3H3.
What are the key properties of 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 384.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 56585922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).