2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile

C18H25N3O — CID 82138969

IUPAC2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
SMILESCC1CCN(C(=O)CC(C#N)c2cccc(N(C)C)c2)CC1
InChIInChI=1S/C18H25N3O/c1-14-7-9-21(10-8-14)18(22)12-16(13-19)15-5-4-6-17(11-15)20(2)3/h4-6,11,14,16H,7-10,12H2,1-3H3
InChIKeyONWOFVWVPXMIGU-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.01
Rot. Bonds4

About 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile

2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile (PubChem CID 82138969) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
PubChem CID82138969
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
SMILESCC1CCN(C(=O)CC(C#N)c2cccc(N(C)C)c2)CC1
InChIInChI=1S/C18H25N3O/c1-14-7-9-21(10-8-14)18(22)12-16(13-19)15-5-4-6-17(11-15)20(2)3/h4-6,11,14,16H,7-10,12H2,1-3H3
InChIKeyONWOFVWVPXMIGU-UHFFFAOYSA-N
XLogP3.01
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
CID 82138960
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113180832
3-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819666
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 31256314
2,3-bis[3-(dimethylamino)phenyl]propanenitrile
CID 82141215
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370489
2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
CID 82132499
N-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113156111
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 97199895
[(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea
CID 95021250
N-(2-cyanoethyl)-4-methyl-N-phenylpiperidine-1-carboxamide
CID 79159548
N-(3-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113132344

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile?
The IUPAC name of 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile (CID 82138969) is 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile is CC1CCN(C(=O)CC(C#N)c2cccc(N(C)C)c2)CC1.
What is the InChIKey of 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile?
The InChIKey is ONWOFVWVPXMIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-14-7-9-21(10-8-14)18(22)12-16(13-19)15-5-4-6-17(11-15)20(2)3/h4-6,11,14,16H,7-10,12H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile?
2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile has a molecular weight of 299.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile is sourced from PubChem (CID 82138969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).