5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile

C15H18N4O — CID 65420538

IUPAC5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C)CC2)cc1C#N
InChIInChI=1S/C15H18N4O/c1-18-5-7-19(8-6-18)14(11-17)12-3-4-15(20-2)13(9-12)10-16/h3-4,9,14H,5-8H2,1-2H3
InChIKeyGHSBAMDPAFPJRC-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.38
Rot. Bonds3

About 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile

5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65420538) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID65420538
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C)CC2)cc1C#N
InChIInChI=1S/C15H18N4O/c1-18-5-7-19(8-6-18)14(11-17)12-3-4-15(20-2)13(9-12)10-16/h3-4,9,14H,5-8H2,1-2H3
InChIKeyGHSBAMDPAFPJRC-UHFFFAOYSA-N
XLogP1.38
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[cyano(morpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65340879
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate
CID 65421416
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540186
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789

Frequently Asked Questions

What is the IUPAC name of 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile (CID 65420538) is 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile is COc1ccc(C(C#N)N2CCN(C)CC2)cc1C#N.
What is the InChIKey of 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is GHSBAMDPAFPJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-18-5-7-19(8-6-18)14(11-17)12-3-4-15(20-2)13(9-12)10-16/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile?
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 270.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65420538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).