3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile

C17H25N3O2 — CID 54856379

IUPAC3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCCOc1ccc(CN2CCN(CCC#N)CC2)cc1OC
InChIInChI=1S/C17H25N3O2/c1-3-22-16-6-5-15(13-17(16)21-2)14-20-11-9-19(10-12-20)8-4-7-18/h5-6,13H,3-4,8-12,14H2,1-2H3
InChIKeyBHNHLMLRCICGPS-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.13
Rot. Bonds7

About 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile

3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856379) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID54856379
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCCOc1ccc(CN2CCN(CCC#N)CC2)cc1OC
InChIInChI=1S/C17H25N3O2/c1-3-22-16-6-5-15(13-17(16)21-2)14-20-11-9-19(10-12-20)8-4-7-18/h5-6,13H,3-4,8-12,14H2,1-2H3
InChIKeyBHNHLMLRCICGPS-UHFFFAOYSA-N
XLogP2.13
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856511
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 1148322
3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile
CID 94698512
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1150334
3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856414
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 55832411
1-(2-adamantyl)-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine
CID 23792304

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile (CID 54856379) is 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile is CCOc1ccc(CN2CCN(CCC#N)CC2)cc1OC.
What is the InChIKey of 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is BHNHLMLRCICGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-22-16-6-5-15(13-17(16)21-2)14-20-11-9-19(10-12-20)8-4-7-18/h5-6,13H,3-4,8-12,14H2,1-2H3.
What are the key properties of 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 303.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).