2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide

C16H21N3O4 — CID 10267945

IUPAC2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide
SMILESCOc1ccc(C2(C#N)CCN(CC(=O)NO)CC2)cc1OC
InChIInChI=1S/C16H21N3O4/c1-22-13-4-3-12(9-14(13)23-2)16(11-17)5-7-19(8-6-16)10-15(20)18-21/h3-4,9,21H,5-8,10H2,1-2H3,(H,18,20)
InChIKeyVRUGXMNNKXUAGT-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.07
Rot. Bonds5

About 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide

2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide (PubChem CID 10267945) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide
PubChem CID10267945
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide
SMILESCOc1ccc(C2(C#N)CCN(CC(=O)NO)CC2)cc1OC
InChIInChI=1S/C16H21N3O4/c1-22-13-4-3-12(9-14(13)23-2)16(11-17)5-7-19(8-6-16)10-15(20)18-21/h3-4,9,21H,5-8,10H2,1-2H3,(H,18,20)
InChIKeyVRUGXMNNKXUAGT-UHFFFAOYSA-N
XLogP1.07
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide (CID 10267945) is 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide is COc1ccc(C2(C#N)CCN(CC(=O)NO)CC2)cc1OC.
What is the InChIKey of 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide?
The InChIKey is VRUGXMNNKXUAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-22-13-4-3-12(9-14(13)23-2)16(11-17)5-7-19(8-6-16)10-15(20)18-21/h3-4,9,21H,5-8,10H2,1-2H3,(H,18,20).
What are the key properties of 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide?
2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide has a molecular weight of 319.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-4-(3,4-dimethoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide is sourced from PubChem (CID 10267945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).