2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile

C16H18Cl2N2O — CID 82138960

IUPAC2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
SMILESCC1CCN(C(=O)CC(C#N)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H18Cl2N2O/c1-11-4-6-20(7-5-11)16(21)9-13(10-19)12-2-3-14(17)15(18)8-12/h2-3,8,11,13H,4-7,9H2,1H3
InChIKeyFJEBEYJHEHWMGL-UHFFFAOYSA-N
MW325.24 g/mol
LogP4.25
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile

2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile (PubChem CID 82138960) has the molecular formula C16H18Cl2N2O and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
PubChem CID82138960
Molecular FormulaC16H18Cl2N2O
Molecular Weight325.24 g/mol
Exact Mass324.08
IUPAC Name2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
SMILESCC1CCN(C(=O)CC(C#N)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H18Cl2N2O/c1-11-4-6-20(7-5-11)16(21)9-13(10-19)12-2-3-14(17)15(18)8-12/h2-3,8,11,13H,4-7,9H2,1H3
InChIKeyFJEBEYJHEHWMGL-UHFFFAOYSA-N
XLogP4.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 82138977
2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
CID 82138969
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
CID 95284112
2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
CID 82132499
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
CID 49064702
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile
CID 19909380
2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 133190132

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile (CID 82138960) is 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile is CC1CCN(C(=O)CC(C#N)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile?
The InChIKey is FJEBEYJHEHWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O/c1-11-4-6-20(7-5-11)16(21)9-13(10-19)12-2-3-14(17)15(18)8-12/h2-3,8,11,13H,4-7,9H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile?
2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile has a molecular weight of 325.24 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile is sourced from PubChem (CID 82138960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).