2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile

C20H21N3O4 — CID 71514929

IUPAC2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C=O)cc(OC)c1OC1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C20H21N3O4/c1-25-17-10-14(13-24)11-18(26-2)19(17)27-16-5-8-23(9-6-16)20-15(12-21)4-3-7-22-20/h3-4,7,10-11,13,16H,5-6,8-9H2,1-2H3
InChIKeyDHLRVKZRYGXMLV-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.83
Rot. Bonds6

About 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile

2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 71514929) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID71514929
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C=O)cc(OC)c1OC1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C20H21N3O4/c1-25-17-10-14(13-24)11-18(26-2)19(17)27-16-5-8-23(9-6-16)20-15(12-21)4-3-7-22-20/h3-4,7,10-11,13,16H,5-6,8-9H2,1-2H3
InChIKeyDHLRVKZRYGXMLV-UHFFFAOYSA-N
XLogP2.83
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile (CID 71514929) is 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile is COc1cc(C=O)cc(OC)c1OC1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DHLRVKZRYGXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-25-17-10-14(13-24)11-18(26-2)19(17)27-16-5-8-23(9-6-16)20-15(12-21)4-3-7-22-20/h3-4,7,10-11,13,16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile?
2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-formyl-2,6-dimethoxyphenoxy)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71514929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).