2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile

C15H21N3O2 — CID 60677001

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
SMILESCOc1ccc(CN2CCN(CC#N)CC2)cc1OC
InChIInChI=1S/C15H21N3O2/c1-19-14-4-3-13(11-15(14)20-2)12-18-9-7-17(6-5-16)8-10-18/h3-4,11H,6-10,12H2,1-2H3
InChIKeyQWSJRUPUGQKVMV-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.34
Rot. Bonds5

About 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile (PubChem CID 60677001) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
PubChem CID60677001
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
SMILESCOc1ccc(CN2CCN(CC#N)CC2)cc1OC
InChIInChI=1S/C15H21N3O2/c1-19-14-4-3-13(11-15(14)20-2)12-18-9-7-17(6-5-16)8-10-18/h3-4,11H,6-10,12H2,1-2H3
InChIKeyQWSJRUPUGQKVMV-UHFFFAOYSA-N
XLogP1.34
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8710918
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 55832411
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
CID 770674
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile (CID 60677001) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile is COc1ccc(CN2CCN(CC#N)CC2)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile?
The InChIKey is QWSJRUPUGQKVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-19-14-4-3-13(11-15(14)20-2)12-18-9-7-17(6-5-16)8-10-18/h3-4,11H,6-10,12H2,1-2H3.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile has a molecular weight of 275.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 60677001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).