5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile

C13H17N3O — CID 68693492

IUPAC5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile
SMILESCOc1cc(C)c(N2CCNCC2)c(C#N)c1
InChIInChI=1S/C13H17N3O/c1-10-7-12(17-2)8-11(9-14)13(10)16-5-3-15-4-6-16/h7-8,15H,3-6H2,1-2H3
InChIKeyORLPDHAUANVZKH-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.28
Rot. Bonds2

About 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile

5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile (PubChem CID 68693492) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile
PubChem CID68693492
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile
SMILESCOc1cc(C)c(N2CCNCC2)c(C#N)c1
InChIInChI=1S/C13H17N3O/c1-10-7-12(17-2)8-11(9-14)13(10)16-5-3-15-4-6-16/h7-8,15H,3-6H2,1-2H3
InChIKeyORLPDHAUANVZKH-UHFFFAOYSA-N
XLogP1.28
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile?
The IUPAC name of 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile (CID 68693492) is 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile?
The canonical SMILES for 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile is COc1cc(C)c(N2CCNCC2)c(C#N)c1.
What is the InChIKey of 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile?
The InChIKey is ORLPDHAUANVZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-7-12(17-2)8-11(9-14)13(10)16-5-3-15-4-6-16/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile?
5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 68693492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).