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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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).