3-methoxy-5-piperazin-1-ylbenzonitrile

C12H15N3O — CID 139600905

IUPAC3-methoxy-5-piperazin-1-ylbenzonitrile
SMILESCOc1cc(C#N)cc(N2CCNCC2)c1
InChIInChI=1S/C12H15N3O/c1-16-12-7-10(9-13)6-11(8-12)15-4-2-14-3-5-15/h6-8,14H,2-5H2,1H3
InChIKeyZUWUEHWNVQWVIB-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.98
Rot. Bonds2

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

3-methoxy-5-piperazin-1-ylbenzonitrile (PubChem CID 139600905) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-methoxy-5-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-5-piperazin-1-ylbenzonitrile
PubChem CID139600905
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-methoxy-5-piperazin-1-ylbenzonitrile
SMILESCOc1cc(C#N)cc(N2CCNCC2)c1
InChIInChI=1S/C12H15N3O/c1-16-12-7-10(9-13)6-11(8-12)15-4-2-14-3-5-15/h6-8,14H,2-5H2,1H3
InChIKeyZUWUEHWNVQWVIB-UHFFFAOYSA-N
XLogP0.98
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethoxyphenyl)piperazine
CID 2736205
methyl 3-cyano-5-piperazin-1-ylbenzoate
CID 165357008
2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile
CID 81297511
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile
CID 170556332
5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile
CID 68693492
1-(5-methoxy-3-pyridinyl)piperazine;dihydrochloride
CID 126809385
1-(4-methoxy-2,6-dimethylphenyl)piperazine
CID 67282649
1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide
CID 12899422
2-methyl-5-piperazin-1-ylbenzonitrile
CID 84670211
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
4-piperazin-1-ylpyridine-2-carbonitrile;dihydrochloride
CID 154825612

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-piperazin-1-ylbenzonitrile?
The IUPAC name of 3-methoxy-5-piperazin-1-ylbenzonitrile (CID 139600905) is 3-methoxy-5-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 3-methoxy-5-piperazin-1-ylbenzonitrile?
The canonical SMILES for 3-methoxy-5-piperazin-1-ylbenzonitrile is COc1cc(C#N)cc(N2CCNCC2)c1.
What is the InChIKey of 3-methoxy-5-piperazin-1-ylbenzonitrile?
The InChIKey is ZUWUEHWNVQWVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-16-12-7-10(9-13)6-11(8-12)15-4-2-14-3-5-15/h6-8,14H,2-5H2,1H3.
What are the key properties of 3-methoxy-5-piperazin-1-ylbenzonitrile?
3-methoxy-5-piperazin-1-ylbenzonitrile has a molecular weight of 217.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 139600905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).