2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

C14H19N3O2 — CID 65419662

IUPAC2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C)CC2)cc1O
InChIInChI=1S/C14H19N3O2/c1-16-5-7-17(8-6-16)12(10-15)11-3-4-14(19-2)13(18)9-11/h3-4,9,12,18H,5-8H2,1-2H3
InChIKeyPVISYJHVVZGWBN-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.21
Rot. Bonds3

About 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 65419662) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID65419662
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C)CC2)cc1O
InChIInChI=1S/C14H19N3O2/c1-16-5-7-17(8-6-16)12(10-15)11-3-4-14(19-2)13(18)9-11/h3-4,9,12,18H,5-8H2,1-2H3
InChIKeyPVISYJHVVZGWBN-UHFFFAOYSA-N
XLogP1.21
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3-hydroxy-4-methoxyphenyl)-2-(2-phenylmorpholin-4-yl)acetonitrile
CID 52985681
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
5-[cyano(morpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65340879

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 65419662) is 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is COc1ccc(C(C#N)N2CCN(C)CC2)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is PVISYJHVVZGWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-16-5-7-17(8-6-16)12(10-15)11-3-4-14(19-2)13(18)9-11/h3-4,9,12,18H,5-8H2,1-2H3.
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 261.32 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 65419662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).