4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile

C19H22N4O — CID 166605362

IUPAC4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cc(CN2CCN(Cc3ccc(C#N)cc3)CC2)ccn1
InChIInChI=1S/C19H22N4O/c1-24-19-12-18(6-7-21-19)15-23-10-8-22(9-11-23)14-17-4-2-16(13-20)3-5-17/h2-7,12H,8-11,14-15H2,1H3
InChIKeyYYFDHDLJRAYSAQ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.28
Rot. Bonds5

About 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 166605362) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID166605362
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cc(CN2CCN(Cc3ccc(C#N)cc3)CC2)ccn1
InChIInChI=1S/C19H22N4O/c1-24-19-12-18(6-7-21-19)15-23-10-8-22(9-11-23)14-17-4-2-16(13-20)3-5-17/h2-7,12H,8-11,14-15H2,1H3
InChIKeyYYFDHDLJRAYSAQ-UHFFFAOYSA-N
XLogP2.28
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile 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 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile (CID 166605362) is 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile is COc1cc(CN2CCN(Cc3ccc(C#N)cc3)CC2)ccn1.
What is the InChIKey of 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is YYFDHDLJRAYSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-24-19-12-18(6-7-21-19)15-23-10-8-22(9-11-23)14-17-4-2-16(13-20)3-5-17/h2-7,12H,8-11,14-15H2,1H3.
What are the key properties of 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 166605362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).