2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile

C16H24N4O — CID 106792764

IUPAC2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
SMILESCOc1cc(CN(C)CCN2CCNCC2)ccc1C#N
InChIInChI=1S/C16H24N4O/c1-19(9-10-20-7-5-18-6-8-20)13-14-3-4-15(12-17)16(11-14)21-2/h3-4,11,18H,5-10,13H2,1-2H3
InChIKeyKJEUYOPVTBGPBR-UHFFFAOYSA-N
MW288.40 g/mol
LogP0.90
Rot. Bonds6

About 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile

2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile (PubChem CID 106792764) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
PubChem CID106792764
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
SMILESCOc1cc(CN(C)CCN2CCNCC2)ccc1C#N
InChIInChI=1S/C16H24N4O/c1-19(9-10-20-7-5-18-6-8-20)13-14-3-4-15(12-17)16(11-14)21-2/h3-4,11,18H,5-10,13H2,1-2H3
InChIKeyKJEUYOPVTBGPBR-UHFFFAOYSA-N
XLogP0.90
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 63267446
N-[(2-methoxyphenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 54983695
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
N-methyl-N-[(3-methylphenyl)methyl]-2-piperazin-1-ylethanamine
CID 55137660
N-[(3-bromo-4-chlorophenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 83230304
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 106788019
N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 106785505
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 60850565
3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 63265350
N-methyl-2-piperazin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63267585
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 106788229
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile (CID 106792764) is 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile is COc1cc(CN(C)CCN2CCNCC2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The InChIKey is KJEUYOPVTBGPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-19(9-10-20-7-5-18-6-8-20)13-14-3-4-15(12-17)16(11-14)21-2/h3-4,11,18H,5-10,13H2,1-2H3.
What are the key properties of 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile has a molecular weight of 288.40 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106792764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).