6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile

C14H21N3O — CID 123212431

IUPAC6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=CC(CCN2CCNCC2)CC=C1C#N
InChIInChI=1S/C14H21N3O/c1-18-14-10-12(2-3-13(14)11-15)4-7-17-8-5-16-6-9-17/h3,10,12,16H,2,4-9H2,1H3
InChIKeyRVHKJPGGOHQYLV-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.28
Rot. Bonds4

About 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile

6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 123212431) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID123212431
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=CC(CCN2CCNCC2)CC=C1C#N
InChIInChI=1S/C14H21N3O/c1-18-14-10-12(2-3-13(14)11-15)4-7-17-8-5-16-6-9-17/h3,10,12,16H,2,4-9H2,1H3
InChIKeyRVHKJPGGOHQYLV-UHFFFAOYSA-N
XLogP1.28
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile (CID 123212431) is 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile is COC1=CC(CCN2CCNCC2)CC=C1C#N.
What is the InChIKey of 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is RVHKJPGGOHQYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-18-14-10-12(2-3-13(14)11-15)4-7-17-8-5-16-6-9-17/h3,10,12,16H,2,4-9H2,1H3.
What are the key properties of 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile?
6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 123212431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).