2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile

C21H23N3O — CID 158672090

IUPAC2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(CC2CCN(c3ccccc3C#N)CC2)nc1C=O
InChIInChI=1S/C21H23N3O/c1-15-11-16(2)20(14-25)23-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)13-22/h3-6,11,14,17H,7-10,12H2,1-2H3
InChIKeyPKEOCCGZTLCZKB-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.84
Rot. Bonds4

About 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile

2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile (PubChem CID 158672090) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile
PubChem CID158672090
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(CC2CCN(c3ccccc3C#N)CC2)nc1C=O
InChIInChI=1S/C21H23N3O/c1-15-11-16(2)20(14-25)23-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)13-22/h3-6,11,14,17H,7-10,12H2,1-2H3
InChIKeyPKEOCCGZTLCZKB-UHFFFAOYSA-N
XLogP3.84
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile (CID 158672090) is 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile is Cc1cc(C)c(CC2CCN(c3ccccc3C#N)CC2)nc1C=O.
What is the InChIKey of 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is PKEOCCGZTLCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-11-16(2)20(14-25)23-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)13-22/h3-6,11,14,17H,7-10,12H2,1-2H3.
What are the key properties of 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile?
2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-formyl-3,5-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 158672090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).