3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

C18H25N3O3 — CID 71848941

IUPAC3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1cc(NC2CCCN(C(=O)C(C)(C)C#N)C2)cc(OC)c1
InChIInChI=1S/C18H25N3O3/c1-18(2,12-19)17(22)21-7-5-6-13(11-21)20-14-8-15(23-3)10-16(9-14)24-4/h8-10,13,20H,5-7,11H2,1-4H3
InChIKeyUNGXCWLBDSCVJK-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.66
Rot. Bonds5

About 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 71848941) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
PubChem CID71848941
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1cc(NC2CCCN(C(=O)C(C)(C)C#N)C2)cc(OC)c1
InChIInChI=1S/C18H25N3O3/c1-18(2,12-19)17(22)21-7-5-6-13(11-21)20-14-8-15(23-3)10-16(9-14)24-4/h8-10,13,20H,5-7,11H2,1-4H3
InChIKeyUNGXCWLBDSCVJK-UHFFFAOYSA-N
XLogP2.66
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 100908584
3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one
CID 120873076
3-(3,5-dimethoxyanilino)-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 71849001
[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 124568909
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 96999797
(3R)-N-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)piperidine-1-carboxamide
CID 96542823
[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 124595299
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 95724781
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 42458121
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
2-(3,5-dimethoxyanilino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51726355
2-amino-1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-methylpropan-1-one
CID 95717027

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 71848941) is 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is COc1cc(NC2CCCN(C(=O)C(C)(C)C#N)C2)cc(OC)c1.
What is the InChIKey of 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is UNGXCWLBDSCVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,12-19)17(22)21-7-5-6-13(11-21)20-14-8-15(23-3)10-16(9-14)24-4/h8-10,13,20H,5-7,11H2,1-4H3.
What are the key properties of 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 331.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 71848941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).