2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile

C14H19N3O — CID 81304018

IUPAC2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CCNCC2(C)C)c1
InChIInChI=1S/C14H19N3O/c1-14(2)10-16-6-7-17(14)13-8-12(18-3)5-4-11(13)9-15/h4-5,8,16H,6-7,10H2,1-3H3
InChIKeyKEXITZRQZNPCOW-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.76
Rot. Bonds2

About 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile

2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile (PubChem CID 81304018) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile
PubChem CID81304018
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CCNCC2(C)C)c1
InChIInChI=1S/C14H19N3O/c1-14(2)10-16-6-7-17(14)13-8-12(18-3)5-4-11(13)9-15/h4-5,8,16H,6-7,10H2,1-3H3
InChIKeyKEXITZRQZNPCOW-UHFFFAOYSA-N
XLogP1.76
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile (CID 81304018) is 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(N2CCNCC2(C)C)c1.
What is the InChIKey of 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile?
The InChIKey is KEXITZRQZNPCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2)10-16-6-7-17(14)13-8-12(18-3)5-4-11(13)9-15/h4-5,8,16H,6-7,10H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile?
2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 81304018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).